2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid

C26H22ClN3O4 — CID 59331989

IUPAC2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCOC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C26H22ClN3O4/c27-21-11-9-19(10-12-21)24(18-7-5-17(6-8-18)20-15-29-30-16-20)34-14-13-28-25(31)22-3-1-2-4-23(22)26(32)33/h1-12,15-16,24H,13-14H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyPUTLTXAPUHYIIH-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.96
Rot. Bonds9

About 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid

2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid (PubChem CID 59331989) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid
PubChem CID59331989
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCOC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C26H22ClN3O4/c27-21-11-9-19(10-12-21)24(18-7-5-17(6-8-18)20-15-29-30-16-20)34-14-13-28-25(31)22-3-1-2-4-23(22)26(32)33/h1-12,15-16,24H,13-14H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyPUTLTXAPUHYIIH-UHFFFAOYSA-N
XLogP4.96
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methyl]hydroxylamine
CID 145474090
2-[[2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]ethanol
CID 11405111
2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 11197714
(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
CID 69129226
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
5-(4-chlorophenyl)-N-(4-phenoxybutyl)-1H-pyrazole-4-carboxamide
CID 16599389
5-(4-chlorophenyl)-N-(3-propan-2-yloxypropyl)-1H-pyrazole-4-carboxamide
CID 30544747
5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
CID 58330079
2-amino-N-(3-phenylpropyl)-4-(1H-pyrazol-4-yl)benzamide
CID 118662916
N-[2-(ethylsulfonylamino)ethyl]-2-(1H-pyrazol-4-yl)benzamide
CID 126821326
5-(4-chlorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-4-carboxamide
CID 155946762
1,4-dichlorobenzene;phthalic acid
CID 146444395

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid (CID 59331989) is 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCCOC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid?
The InChIKey is PUTLTXAPUHYIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c27-21-11-9-19(10-12-21)24(18-7-5-17(6-8-18)20-15-29-30-16-20)34-14-13-28-25(31)22-3-1-2-4-23(22)26(32)33/h1-12,15-16,24H,13-14H2,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid?
2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid has a molecular weight of 475.93 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methoxy]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 59331989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).