4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid

C35H33N3O5 — CID 127045714

IUPAC4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C35H33N3O5/c1-5-42-27-19-13-23(14-20-27)32-30(36-33(39)24-11-15-25(16-12-24)35(2,3)4)31(34(40)41)37-38(32)26-17-21-29(22-18-26)43-28-9-7-6-8-10-28/h6-22H,5H2,1-4H3,(H,36,39)(H,40,41)
InChIKeyZVNNFQPPAUZMTQ-UHFFFAOYSA-N
MW575.67 g/mol
LogP7.98
Rot. Bonds9

About 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid

4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 127045714) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID127045714
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C35H33N3O5/c1-5-42-27-19-13-23(14-20-27)32-30(36-33(39)24-11-15-25(16-12-24)35(2,3)4)31(34(40)41)37-38(32)26-17-21-29(22-18-26)43-28-9-7-6-8-10-28/h6-22H,5H2,1-4H3,(H,36,39)(H,40,41)
InChIKeyZVNNFQPPAUZMTQ-UHFFFAOYSA-N
XLogP7.98
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic 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

5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127045716
4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 141412468
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenoxybenzamide
CID 43975667
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
4-ethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4607440
4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 107958266
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-phenoxybenzamide
CID 3372740
4-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19173152
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955
4-ethoxy-N-[6-[(4-ethoxybenzoyl)amino]-2-pyridinyl]benzamide
CID 4204904

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (CID 127045714) is 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is CCOc1ccc(-c2c(NC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is ZVNNFQPPAUZMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-5-42-27-19-13-23(14-20-27)32-30(36-33(39)24-11-15-25(16-12-24)35(2,3)4)31(34(40)41)37-38(32)26-17-21-29(22-18-26)43-28-9-7-6-8-10-28/h6-22H,5H2,1-4H3,(H,36,39)(H,40,41).
What are the key properties of 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 575.67 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127045714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).