(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid

C19H14Cl3N3O4 — CID 90093236

IUPAC(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H14Cl3N3O4/c20-10-4-6-11(7-5-10)25-16(26)8-15(24-25)19(29)23-14(9-17(27)28)12-2-1-3-13(21)18(12)22/h1-8,14,24H,9H2,(H,23,29)(H,27,28)/t14-/m0/s1
InChIKeyRPXIZGCETAHNCV-AWEZNQCLSA-N
MW454.70 g/mol
LogP4.07
Rot. Bonds6

About (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid

(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid (PubChem CID 90093236) has the molecular formula C19H14Cl3N3O4 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
PubChem CID90093236
Molecular FormulaC19H14Cl3N3O4
Molecular Weight454.70 g/mol
Exact Mass453.00
IUPAC Name(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H14Cl3N3O4/c20-10-4-6-11(7-5-10)25-16(26)8-15(24-25)19(29)23-14(9-17(27)28)12-2-1-3-13(21)18(12)22/h1-8,14,24H,9H2,(H,23,29)(H,27,28)/t14-/m0/s1
InChIKeyRPXIZGCETAHNCV-AWEZNQCLSA-N
XLogP4.07
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2,3-dichlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093953
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 90094287
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093684
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093503
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 90093614
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
(3S)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449892
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
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid (CID 90093236) is (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cccc(Cl)c1Cl.
What is the InChIKey of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
The InChIKey is RPXIZGCETAHNCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14Cl3N3O4/c20-10-4-6-11(7-5-10)25-16(26)8-15(24-25)19(29)23-14(9-17(27)28)12-2-1-3-13(21)18(12)22/h1-8,14,24H,9H2,(H,23,29)(H,27,28)/t14-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid has a molecular weight of 454.70 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid is sourced from PubChem (CID 90093236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).