1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide

C29H30ClN3O2 — CID 71501079

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H30ClN3O2/c1-5-35-25-16-14-24(15-17-25)31-28(34)27-18-26(21-8-12-23(30)13-9-21)32-33(27)19-20-6-10-22(11-7-20)29(2,3)4/h6-18H,5,19H2,1-4H3,(H,31,34)
InChIKeyOTHQKAXFNUOWCX-UHFFFAOYSA-N
MW488.03 g/mol
LogP7.20
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide (PubChem CID 71501079) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide
PubChem CID71501079
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H30ClN3O2/c1-5-35-25-16-14-24(15-17-25)31-28(34)27-18-26(21-8-12-23(30)13-9-21)32-33(27)19-20-6-10-22(11-7-20)29(2,3)4/h6-18H,5,19H2,1-4H3,(H,31,34)
InChIKeyOTHQKAXFNUOWCX-UHFFFAOYSA-N
XLogP7.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide 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

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide
CID 44555488
1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 136651311
3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine
CID 698991
5-(4-chlorophenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 1490282
2-[(4-chlorophenyl)methylamino]-N-(4-ethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109329005
2-[(4-chlorophenyl)methylamino]-N-(4-ethoxyphenyl)pyridine-4-carboxamide
CID 109170970
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
6-[(4-chlorophenyl)methylamino]-N-(4-ethoxyphenyl)pyridazine-3-carboxamide
CID 109119854
N-(4-tert-butylphenyl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 73213311
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484
N-(4-chlorophenyl)-1-[4-[5-[(4-chlorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497561
2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109261471

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide (CID 71501079) is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide is CCOc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is OTHQKAXFNUOWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-5-35-25-16-14-24(15-17-25)31-28(34)27-18-26(21-8-12-23(30)13-9-21)32-33(27)19-20-6-10-22(11-7-20)29(2,3)4/h6-18H,5,19H2,1-4H3,(H,31,34).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 488.03 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71501079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).