5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid

C35H33N3O6 — CID 127045716

IUPAC5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2c(NC(=O)c3ccc(OCC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C35H33N3O6/c1-4-42-27-16-10-24(11-17-27)33-31(36-34(39)25-12-18-28(19-13-25)43-22-23(2)3)32(35(40)41)37-38(33)26-14-20-30(21-15-26)44-29-8-6-5-7-9-29/h5-21,23H,4,22H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyBRWCOCICLLQFLI-UHFFFAOYSA-N
MW591.66 g/mol
LogP7.72
Rot. Bonds12

About 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid

5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 127045716) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID127045716
Molecular FormulaC35H33N3O6
Molecular Weight591.66 g/mol
Exact Mass591.24
IUPAC Name5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-c2c(NC(=O)c3ccc(OCC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C35H33N3O6/c1-4-42-27-16-10-24(11-17-27)33-31(36-34(39)25-12-18-28(19-13-25)43-22-23(2)3)32(35(40)41)37-38(33)26-14-20-30(21-15-26)44-29-8-6-5-7-9-29/h5-21,23H,4,22H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyBRWCOCICLLQFLI-UHFFFAOYSA-N
XLogP7.72
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-tert-butylbenzoyl)amino]-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127045714
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenoxybenzamide
CID 43975667
4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 107958266
4-ethoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074278
N-[2-[(2S)-butan-2-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 959904
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
N-[(2S)-butan-2-yl]-4-(2-methylpropoxy)benzamide
CID 41370977
4-ethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4607440
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-phenoxybenzamide
CID 3372740
N-butan-2-yl-4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17201290
4-(2-methylpropoxy)-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123566
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (CID 127045716) is 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is CCOc1ccc(-c2c(NC(=O)c3ccc(OCC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is BRWCOCICLLQFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6/c1-4-42-27-16-10-24(11-17-27)33-31(36-34(39)25-12-18-28(19-13-25)43-22-23(2)3)32(35(40)41)37-38(33)26-14-20-30(21-15-26)44-29-8-6-5-7-9-29/h5-21,23H,4,22H2,1-3H3,(H,36,39)(H,40,41).
What are the key properties of 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid?
5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 591.66 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 127045716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).