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

C13H10ClF3N8O — CID 119059694

IUPAC4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1nc(-c2cnccn2)n[nH]1
InChIInChI=1S/C13H10ClF3N8O/c1-25-9(8(14)10(24-25)13(15,16)17)12(26)20-5-7-21-11(23-22-7)6-4-18-2-3-19-6/h2-4H,5H2,1H3,(H,20,26)(H,21,22,23)
InChIKeyRKPBFZBWSHWNBV-UHFFFAOYSA-N
MW386.73 g/mol
LogP1.60
Rot. Bonds4

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

4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 119059694) has the molecular formula C13H10ClF3N8O and a molecular weight of 386.73 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID119059694
Molecular FormulaC13H10ClF3N8O
Molecular Weight386.73 g/mol
Exact Mass386.06
IUPAC Name4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1nc(-c2cnccn2)n[nH]1
InChIInChI=1S/C13H10ClF3N8O/c1-25-9(8(14)10(24-25)13(15,16)17)12(26)20-5-7-21-11(23-22-7)6-4-18-2-3-19-6/h2-4H,5H2,1H3,(H,20,26)(H,21,22,23)
InChIKeyRKPBFZBWSHWNBV-UHFFFAOYSA-N
XLogP1.60
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 119059694) is 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1nc(-c2cnccn2)n[nH]1.
What is the InChIKey of 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RKPBFZBWSHWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N8O/c1-25-9(8(14)10(24-25)13(15,16)17)12(26)20-5-7-21-11(23-22-7)6-4-18-2-3-19-6/h2-4H,5H2,1H3,(H,20,26)(H,21,22,23).
What are the key properties of 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 386.73 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 119059694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).