3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid

C20H17ClFN3O4 — CID 90093933

IUPAC3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
SMILESCc1ccc(F)cc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C20H17ClFN3O4/c1-11-6-7-12(22)8-13(11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-14(17)21/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28)
InChIKeyQHPPFOUZCZYNQR-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.21
Rot. Bonds6

About 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid

3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid (PubChem CID 90093933) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
PubChem CID90093933
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
SMILESCc1ccc(F)cc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C20H17ClFN3O4/c1-11-6-7-12(22)8-13(11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-14(17)21/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28)
InChIKeyQHPPFOUZCZYNQR-UHFFFAOYSA-N
XLogP3.21
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90094316
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093952
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90093587
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 90093049
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71451692
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
(3S)-3-(2,3-dichlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093953
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093684
3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 90093576
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid (CID 90093933) is 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid is Cc1ccc(F)cc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid?
The InChIKey is QHPPFOUZCZYNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-11-6-7-12(22)8-13(11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-14(17)21/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid?
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 417.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 90093933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).