Methyl 3-(3-iodo-1H-pyrazol-1-yl)propanoate - CAS 1855891-05-2

Catalog:	BB050785
Product Name:	Methyl 3-(3-iodo-1H-pyrazol-1-yl)propanoate
CAS:	1855891-05-2
Synonyms:	3-(3-Iodo-pyrazol-1-yl)-propionic acid methyl ester; 1H-Pyrazole-1-propanoic acid, 3-iodo-, methyl ester

Technical Data

Computed Properties

IUPAC Name:	methyl 3-(3-iodopyrazol-1-yl)propanoate
Molecular Weight:	280.06
Molecular Formula:	C7H9IN2O2
Canonical SMILES:	COC(=O)CCN1C=CC(=N1)I
InChI:	InChI=1S/C7H9IN2O2/c1-12-7(11)3-5-10-4-2-6(8)9-10/h2,4H,3,5H2,1H3
InChI Key:	ZYGUIMHHWQFZMT-UHFFFAOYSA-N
Boiling Point:	331.2±22.0°C (Predicted)
Purity:	≥95%
Density:	1.83±0.1 g/cm3 (Predicted)

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[35153-16-3]
(Z)-10-Tetradecenyl Acetate

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[890092-87-2]
(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
[1158353-54-8]
(4-Pyrazol-1-ylphenyl)methanamine sulfuric acid
[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	279.97088
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	279.97088
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7