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

C21H19ClF3N3O3 — CID 59240445

IUPAC1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C21H19ClF3N3O3/c1-30-17-8-7-13(11-18(17)31-2)9-10-26-20(29)16-12-19(21(23,24)25)27-28(16)15-6-4-3-5-14(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,26,29)
InChIKeyTZDJCQDAMWRZQX-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.53
Rot. Bonds7

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

1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59240445) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59240445
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C21H19ClF3N3O3/c1-30-17-8-7-13(11-18(17)31-2)9-10-26-20(29)16-12-19(21(23,24)25)27-28(16)15-6-4-3-5-14(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,26,29)
InChIKeyTZDJCQDAMWRZQX-UHFFFAOYSA-N
XLogP4.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59240445) is 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is TZDJCQDAMWRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-30-17-8-7-13(11-18(17)31-2)9-10-26-20(29)16-12-19(21(23,24)25)27-28(16)15-6-4-3-5-14(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,26,29).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59240445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).