(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid

C19H14ClF2N3O4 — CID 90093255

IUPAC(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1)c1c(F)cccc1F
InChIInChI=1S/C19H14ClF2N3O4/c20-10-4-1-2-7-15(10)25-16(26)8-14(24-25)19(29)23-13(9-17(27)28)18-11(21)5-3-6-12(18)22/h1-8,13,24H,9H2,(H,23,29)(H,27,28)/t13-/m0/s1
InChIKeySEMLAYYECMGCAO-ZDUSSCGKSA-N
MW421.79 g/mol
LogP3.04
Rot. Bonds6

About (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid

(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid (PubChem CID 90093255) has the molecular formula C19H14ClF2N3O4 and a molecular weight of 421.79 g/mol. Its IUPAC name is (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
PubChem CID90093255
Molecular FormulaC19H14ClF2N3O4
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC Name(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1)c1c(F)cccc1F
InChIInChI=1S/C19H14ClF2N3O4/c20-10-4-1-2-7-15(10)25-16(26)8-14(24-25)19(29)23-13(9-17(27)28)18-11(21)5-3-6-12(18)22/h1-8,13,24H,9H2,(H,23,29)(H,27,28)/t13-/m0/s1
InChIKeySEMLAYYECMGCAO-ZDUSSCGKSA-N
XLogP3.04
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094080
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 90093049
(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-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90093587
(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid (CID 90093255) is (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2Cl)[nH]1)c1c(F)cccc1F.
What is the InChIKey of (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid?
The InChIKey is SEMLAYYECMGCAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4/c20-10-4-1-2-7-15(10)25-16(26)8-14(24-25)19(29)23-13(9-17(27)28)18-11(21)5-3-6-12(18)22/h1-8,13,24H,9H2,(H,23,29)(H,27,28)/t13-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid?
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid has a molecular weight of 421.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid is sourced from PubChem (CID 90093255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).