3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C25H18ClF2N3O5 — CID 144600215

IUPAC3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H18ClF2N3O5/c26-15-4-7-17(8-5-15)36-18-3-1-2-14(10-18)20(13-24(33)34)29-25(35)21-12-23(32)31(30-21)22-9-6-16(27)11-19(22)28/h1-12,20,30H,13H2,(H,29,35)(H,33,34)
InChIKeyYVOHIWVMTYXIMC-UHFFFAOYSA-N
MW513.88 g/mol
LogP4.84
Rot. Bonds8

About 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 144600215) has the molecular formula C25H18ClF2N3O5 and a molecular weight of 513.88 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID144600215
Molecular FormulaC25H18ClF2N3O5
Molecular Weight513.88 g/mol
Exact Mass513.09
IUPAC Name3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H18ClF2N3O5/c26-15-4-7-17(8-5-15)36-18-3-1-2-14(10-18)20(13-24(33)34)29-25(35)21-12-23(32)31(30-21)22-9-6-16(27)11-19(22)28/h1-12,20,30H,13H2,(H,29,35)(H,33,34)
InChIKeyYVOHIWVMTYXIMC-UHFFFAOYSA-N
XLogP4.84
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093606
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 90094168
(3S)-3-(3-chlorophenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094080
(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90094443
3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 90093576
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenoxyphenyl)propanoic acid
CID 71449893
3-(4-fluorophenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 90094203
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 90093614
3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093885
(3S)-3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,6-difluorophenyl)propanoic acid
CID 90093255
3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 90094243
3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093503

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 144600215) is 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is YVOHIWVMTYXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N3O5/c26-15-4-7-17(8-5-15)36-18-3-1-2-14(10-18)20(13-24(33)34)29-25(35)21-12-23(32)31(30-21)22-9-6-16(27)11-19(22)28/h1-12,20,30H,13H2,(H,29,35)(H,33,34).
What are the key properties of 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?
3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 513.88 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)phenyl]-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 144600215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).