(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C21H18FN5O3 — CID 70665293

IUPAC(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(-c2ccccc2F)c(N)c1C#N
InChIInChI=1S/C21H18FN5O3/c1-12-6-2-3-7-13(12)16(10-18(28)29)25-21(30)19-14(11-23)20(24)27(26-19)17-9-5-4-8-15(17)22/h2-9,16H,10,24H2,1H3,(H,25,30)(H,28,29)/t16-/m0/s1
InChIKeyIFULARZZEBOVRU-INIZCTEOSA-N
MW407.41 g/mol
LogP2.72
Rot. Bonds6

About (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 70665293) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID70665293
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(-c2ccccc2F)c(N)c1C#N
InChIInChI=1S/C21H18FN5O3/c1-12-6-2-3-7-13(12)16(10-18(28)29)25-21(30)19-14(11-23)20(24)27(26-19)17-9-5-4-8-15(17)22/h2-9,16H,10,24H2,1H3,(H,25,30)(H,28,29)/t16-/m0/s1
InChIKeyIFULARZZEBOVRU-INIZCTEOSA-N
XLogP2.72
TPSA134.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 70665293) is (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(-c2ccccc2F)c(N)c1C#N.
What is the InChIKey of (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is IFULARZZEBOVRU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-12-6-2-3-7-13(12)16(10-18(28)29)25-21(30)19-14(11-23)20(24)27(26-19)17-9-5-4-8-15(17)22/h2-9,16H,10,24H2,1H3,(H,25,30)(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 407.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 70665293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).