2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid

C31H24ClN3O3 — CID 53345923

IUPAC2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1-c1ccccc1
InChIInChI=1S/C31H24ClN3O3/c32-25-15-13-24(14-16-25)31(38)33-26-17-11-21(12-18-26)20-35-30(23-9-5-2-6-10-23)27(19-28(36)37)29(34-35)22-7-3-1-4-8-22/h1-18H,19-20H2,(H,33,38)(H,36,37)
InChIKeyFTYPSNKQACTQOZ-UHFFFAOYSA-N
MW522.00 g/mol
LogP6.80
Rot. Bonds8

About 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid (PubChem CID 53345923) has the molecular formula C31H24ClN3O3 and a molecular weight of 522.00 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
PubChem CID53345923
Molecular FormulaC31H24ClN3O3
Molecular Weight522.00 g/mol
Exact Mass521.15
IUPAC Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1-c1ccccc1
InChIInChI=1S/C31H24ClN3O3/c32-25-15-13-24(14-16-25)31(38)33-26-17-11-21(12-18-26)20-35-30(23-9-5-2-6-10-23)27(19-28(36)37)29(34-35)22-7-3-1-4-8-22/h1-18H,19-20H2,(H,33,38)(H,36,37)
InChIKeyFTYPSNKQACTQOZ-UHFFFAOYSA-N
XLogP6.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19407354
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
CID 90182032
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
CID 142959772
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid
CID 90450756
1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247714
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzamide
CID 112982578
2-[1-(2,4-dichlorophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542736

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid (CID 53345923) is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid is O=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
The InChIKey is FTYPSNKQACTQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O3/c32-25-15-13-24(14-16-25)31(38)33-26-17-11-21(12-18-26)20-35-30(23-9-5-2-6-10-23)27(19-28(36)37)29(34-35)22-7-3-1-4-8-22/h1-18H,19-20H2,(H,33,38)(H,36,37).
What are the key properties of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid has a molecular weight of 522.00 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53345923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).