N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide

C33H30ClN3O3 — CID 42662519

IUPACN-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3ccc(Cl)cc3)n2)c(OC)c1
InChIInChI=1S/C33H30ClN3O3/c1-39-28-17-18-29(32(21-28)40-2)30-22-31(37(35-30)27-15-13-26(34)14-16-27)33(38)36(23-25-11-7-4-8-12-25)20-19-24-9-5-3-6-10-24/h3-18,21-22H,19-20,23H2,1-2H3
InChIKeyQAXDAPNSBUSZLS-UHFFFAOYSA-N
MW552.07 g/mol
LogP7.09
Rot. Bonds10

About N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide

N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (PubChem CID 42662519) has the molecular formula C33H30ClN3O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
PubChem CID42662519
Molecular FormulaC33H30ClN3O3
Molecular Weight552.07 g/mol
Exact Mass551.20
IUPAC NameN-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3ccc(Cl)cc3)n2)c(OC)c1
InChIInChI=1S/C33H30ClN3O3/c1-39-28-17-18-29(32(21-28)40-2)30-22-31(37(35-30)27-15-13-26(34)14-16-27)33(38)36(23-25-11-7-4-8-12-25)20-19-24-9-5-3-6-10-24/h3-18,21-22H,19-20,23H2,1-2H3
InChIKeyQAXDAPNSBUSZLS-UHFFFAOYSA-N
XLogP7.09
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (CID 42662519) is N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3ccc(Cl)cc3)n2)c(OC)c1.
What is the InChIKey of N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The InChIKey is QAXDAPNSBUSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O3/c1-39-28-17-18-29(32(21-28)40-2)30-22-31(37(35-30)27-15-13-26(34)14-16-27)33(38)36(23-25-11-7-4-8-12-25)20-19-24-9-5-3-6-10-24/h3-18,21-22H,19-20,23H2,1-2H3.
What are the key properties of N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide has a molecular weight of 552.07 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42662519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).