(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid

C19H16FN3O3 — CID 97192648

IUPAC(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(-n2cccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)17(12-18(24)25)22-19(26)14-3-1-4-16(11-14)23-10-2-9-21-23/h1-11,17H,12H2,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeySPHPNZHCMUGFEV-KRWDZBQOSA-N
MW353.35 g/mol
LogP2.96
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid

(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid (PubChem CID 97192648) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid
PubChem CID97192648
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(-n2cccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)17(12-18(24)25)22-19(26)14-3-1-4-16(11-14)23-10-2-9-21-23/h1-11,17H,12H2,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeySPHPNZHCMUGFEV-KRWDZBQOSA-N
XLogP2.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-(3-fluorophenyl)-3-pyrazol-1-ylbenzamide
CID 95968194
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-pyrazol-1-ylbenzamide
CID 71983216
methyl 3-(4-fluorophenyl)-3-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoate
CID 55997635
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 45338450
(3R)-3-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97315397
3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23988049
3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120513079
N-[(S)-(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethyl]-3-pyrazol-1-ylbenzamide
CID 95140346

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid (CID 97192648) is (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cccc(-n2cccn2)c1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid?
The InChIKey is SPHPNZHCMUGFEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16FN3O3/c20-15-7-5-13(6-8-15)17(12-18(24)25)22-19(26)14-3-1-4-16(11-14)23-10-2-9-21-23/h1-11,17H,12H2,(H,22,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid?
(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 353.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 97192648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).