1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H21ClF3N3O3 — CID 38013462

IUPAC1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1OC
InChIInChI=1S/C22H21ClF3N3O3/c1-28(11-10-14-4-9-18(31-2)19(12-14)32-3)21(30)17-13-27-29(20(17)22(24,25)26)16-7-5-15(23)6-8-16/h4-9,12-13H,10-11H2,1-3H3
InChIKeyPJSCEMMNPZMWGE-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.88
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 38013462) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID38013462
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1OC
InChIInChI=1S/C22H21ClF3N3O3/c1-28(11-10-14-4-9-18(31-2)19(12-14)32-3)21(30)17-13-27-29(20(17)22(24,25)26)16-7-5-15(23)6-8-16/h4-9,12-13H,10-11H2,1-3H3
InChIKeyPJSCEMMNPZMWGE-UHFFFAOYSA-N
XLogP4.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 38013462) is 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(CCN(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PJSCEMMNPZMWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-28(11-10-14-4-9-18(31-2)19(12-14)32-3)21(30)17-13-27-29(20(17)22(24,25)26)16-7-5-15(23)6-8-16/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 38013462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).