4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C13H16ClF3N6O — CID 50965879

IUPAC4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCn1cnnc1CN(C)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H16ClF3N6O/c1-4-5-23-7-18-19-8(23)6-21(2)12(24)10-9(14)11(13(15,16)17)20-22(10)3/h7H,4-6H2,1-3H3
InChIKeyLIRBIYKRLJBSHK-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.37
Rot. Bonds5

About 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 50965879) has the molecular formula C13H16ClF3N6O and a molecular weight of 364.76 g/mol. Its IUPAC name is 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID50965879
Molecular FormulaC13H16ClF3N6O
Molecular Weight364.76 g/mol
Exact Mass364.10
IUPAC Name4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCn1cnnc1CN(C)C(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H16ClF3N6O/c1-4-5-23-7-18-19-8(23)6-21(2)12(24)10-9(14)11(13(15,16)17)20-22(10)3/h7H,4-6H2,1-3H3
InChIKeyLIRBIYKRLJBSHK-UHFFFAOYSA-N
XLogP2.37
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 50965879) is 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCn1cnnc1CN(C)C(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LIRBIYKRLJBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N6O/c1-4-5-23-7-18-19-8(23)6-21(2)12(24)10-9(14)11(13(15,16)17)20-22(10)3/h7H,4-6H2,1-3H3.
What are the key properties of 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 364.76 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 50965879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).