3-[[[5-(Aminocarbonyl)-1-methyl-3-propyl-1H-pyrazol-4-yl]amino]carbonyl]-4-propoxybenzene - CAS 139756-04-0
Catalog: |
BB074957 |
Product Name: |
3-[[[5-(Aminocarbonyl)-1-methyl-3-propyl-1H-pyrazol-4-yl]amino]carbonyl]-4-propoxybenzene |
CAS: |
139756-04-0 |
Synonyms: |
1-Methyl-4-(2-propoxybenzamido)-3-propylpyrazole-5-carboxamide; 1-Methyl-4-[(2-propoxybenzoyl)amino]-3-propyl-1H-pyrazole-5-carboxamide |
IUPAC Name: | 2-methyl-4-[(2-propoxybenzoyl)amino]-5-propylpyrazole-3-carboxamide |
Description: | 3-[[[5-(Aminocarbonyl)-1-methyl-3-propyl-1H-pyrazol-4-yl]amino]carbonyl]-4-propoxybenzene is an intermediate in the preparation of Sildenafil (S435000) analogues. |
Molecular Weight: | 344.41 |
Molecular Formula: | C18H24N4O3 |
Canonical SMILES: | CCCC1=NN(C(=C1NC(=O)C2=CC=CC=C2OCCC)C(=O)N)C |
InChI: | InChI=1S/C18H24N4O3/c1-4-8-13-15(16(17(19)23)22(3)21-13)20-18(24)12-9-6-7-10-14(12)25-11-5-2/h6-7,9-10H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24) |
InChI Key: | OYHROMDBMGIQCJ-UHFFFAOYSA-N |
Melting Point: | >140°C |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | -20°C |
References: | Kim, D. et al.; Bioorg. Med. Chem., 9, 3013 (2001). |
Complexity: | 460 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 344.18484064 |
Formal Charge: | 0 |
Heavy Atom Count: | 25 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 344.18484064 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 99.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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