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

C26H21Cl2N3O3 — CID 58071728

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(-c2ccccc2)c1CC(=O)O
InChIInChI=1S/C26H21Cl2N3O3/c1-16-21(14-24(32)33)25(18-5-3-2-4-6-18)31(30-16)15-17-7-10-20(11-8-17)29-26(34)19-9-12-22(27)23(28)13-19/h2-13H,14-15H2,1H3,(H,29,34)(H,32,33)
InChIKeyJEWYMLBXYHJCJV-UHFFFAOYSA-N
MW494.38 g/mol
LogP6.09
Rot. Bonds7

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

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid (PubChem CID 58071728) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
PubChem CID58071728
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(-c2ccccc2)c1CC(=O)O
InChIInChI=1S/C26H21Cl2N3O3/c1-16-21(14-24(32)33)25(18-5-3-2-4-6-18)31(30-16)15-17-7-10-20(11-8-17)29-26(34)19-9-12-22(27)23(28)13-19/h2-13H,14-15H2,1H3,(H,29,34)(H,32,33)
InChIKeyJEWYMLBXYHJCJV-UHFFFAOYSA-N
XLogP6.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[4-[(3,4-Dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 53346041
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
CID 58071671
2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071768
2-[1-[[2-Chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071812
2-[1-[[2-Chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071840
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071841
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid
CID 58071850
2-[1-[[4-[(3,4-Dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68053022

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid (CID 58071728) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(-c2ccccc2)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
The InChIKey is JEWYMLBXYHJCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c1-16-21(14-24(32)33)25(18-5-3-2-4-6-18)31(30-16)15-17-7-10-20(11-8-17)29-26(34)19-9-12-22(27)23(28)13-19/h2-13H,14-15H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid has a molecular weight of 494.38 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).