1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H17ClF3N3O2 — CID 46654377

IUPAC1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2/c1-29-17-5-3-2-4-13(17)10-11-25-19(28)16-12-26-27(18(16)20(22,23)24)15-8-6-14(21)7-9-15/h2-9,12H,10-11H2,1H3,(H,25,28)
InChIKeySBWHCPGIZQDCDG-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.53
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46654377) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46654377
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2/c1-29-17-5-3-2-4-13(17)10-11-25-19(28)16-12-26-27(18(16)20(22,23)24)15-8-6-14(21)7-9-15/h2-9,12H,10-11H2,1H3,(H,25,28)
InChIKeySBWHCPGIZQDCDG-UHFFFAOYSA-N
XLogP4.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46654377) is 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccccc1CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SBWHCPGIZQDCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-29-17-5-3-2-4-13(17)10-11-25-19(28)16-12-26-27(18(16)20(22,23)24)15-8-6-14(21)7-9-15/h2-9,12H,10-11H2,1H3,(H,25,28).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 423.82 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46654377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).