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

C21H20ClN3O6 — CID 90093049

IUPAC3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3Cl)[nH]2)c(OC)c1
InChIInChI=1S/C21H20ClN3O6/c1-30-12-7-8-13(18(9-12)31-2)15(11-20(27)28)23-21(29)16-10-19(26)25(24-16)17-6-4-3-5-14(17)22/h3-10,15,24H,11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyVFHVIJRLDSCEAX-UHFFFAOYSA-N
MW445.86 g/mol
LogP2.78
Rot. Bonds8

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

3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 90093049) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID90093049
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Name3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3Cl)[nH]2)c(OC)c1
InChIInChI=1S/C21H20ClN3O6/c1-30-12-7-8-13(18(9-12)31-2)15(11-20(27)28)23-21(29)16-10-19(26)25(24-16)17-6-4-3-5-14(17)22/h3-10,15,24H,11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyVFHVIJRLDSCEAX-UHFFFAOYSA-N
XLogP2.78
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 90093933
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093876
3-(2-fluorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093506
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
CID 71449893
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
CID 90093236
3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90093952
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093684
3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid (CID 90093049) is 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3Cl)[nH]2)c(OC)c1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is VFHVIJRLDSCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-30-12-7-8-13(18(9-12)31-2)15(11-20(27)28)23-21(29)16-10-19(26)25(24-16)17-6-4-3-5-14(17)22/h3-10,15,24H,11H2,1-2H3,(H,23,29)(H,27,28).
What are the key properties of 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 445.86 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 90093049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).