1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide

C30H32ClN3O2 — CID 44555488

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)nn2Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H32ClN3O2/c1-30(2,3)24-12-8-22(9-13-24)20-34-28(19-27(33-34)23-10-14-25(31)15-11-23)29(35)32-17-16-21-6-5-7-26(18-21)36-4/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,35)
InChIKeyCHCCJFHYEFVDCG-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.53
Rot. Bonds8

About 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide (PubChem CID 44555488) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide
PubChem CID44555488
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)nn2Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H32ClN3O2/c1-30(2,3)24-12-8-22(9-13-24)20-34-28(19-27(33-34)23-10-14-25(31)15-11-23)29(35)32-17-16-21-6-5-7-26(18-21)36-4/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,35)
InChIKeyCHCCJFHYEFVDCG-UHFFFAOYSA-N
XLogP6.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 113098173
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide
CID 71501079
2-(4-tert-butylphenoxy)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112977668
N-[2-(4-chlorophenyl)ethyl]-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000854
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 46091890
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 5021032
6-(4-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270727
1-[(4-chlorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]indole-3-carboxamide
CID 166984969
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3908887
1-[(4-tert-butylphenyl)methyl]-N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 136651311
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide (CID 44555488) is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide is COc1cccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)nn2Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The InChIKey is CHCCJFHYEFVDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-30(2,3)24-12-8-22(9-13-24)20-34-28(19-27(33-34)23-10-14-25(31)15-11-23)29(35)32-17-16-21-6-5-7-26(18-21)36-4/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,35).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide has a molecular weight of 502.06 g/mol, XLogP of 6.53, 8 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-[2-(3-methoxyphenyl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 44555488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).