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

C19H15ClFN3O4 — CID 90094080

IUPAC(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H15ClFN3O4/c20-12-5-3-4-11(8-12)14(10-18(26)27)22-19(28)15-9-17(25)24(23-15)16-7-2-1-6-13(16)21/h1-9,14,23H,10H2,(H,22,28)(H,26,27)/t14-/m0/s1
InChIKeyRXUAYERNJSWKTC-AWEZNQCLSA-N
MW403.80 g/mol
LogP2.90
Rot. Bonds6

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

(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90094080) has the molecular formula C19H15ClFN3O4 and a molecular weight of 403.80 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID90094080
Molecular FormulaC19H15ClFN3O4
Molecular Weight403.80 g/mol
Exact Mass403.07
IUPAC Name(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H15ClFN3O4/c20-12-5-3-4-11(8-12)14(10-18(26)27)22-19(28)15-9-17(25)24(23-15)16-7-2-1-6-13(16)21/h1-9,14,23H,10H2,(H,22,28)(H,26,27)/t14-/m0/s1
InChIKeyRXUAYERNJSWKTC-AWEZNQCLSA-N
XLogP2.90
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876
3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 144600215
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 90094060
3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 90093614
3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90093587
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90094080) is (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is RXUAYERNJSWKTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15ClFN3O4/c20-12-5-3-4-11(8-12)14(10-18(26)27)22-19(28)15-9-17(25)24(23-15)16-7-2-1-6-13(16)21/h1-9,14,23H,10H2,(H,22,28)(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 403.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90094080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).