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

C11H13F3N6O — CID 119068084

IUPAC1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
SMILESCC(C)n1ccc(C(=O)NCc2nc(C(F)(F)F)n[nH]2)n1
InChIInChI=1S/C11H13F3N6O/c1-6(2)20-4-3-7(19-20)9(21)15-5-8-16-10(18-17-8)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,21)(H,16,17,18)
InChIKeyMJNISOKIFUQYGQ-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.53
Rot. Bonds4

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

1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide (PubChem CID 119068084) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
PubChem CID119068084
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
SMILESCC(C)n1ccc(C(=O)NCc2nc(C(F)(F)F)n[nH]2)n1
InChIInChI=1S/C11H13F3N6O/c1-6(2)20-4-3-7(19-20)9(21)15-5-8-16-10(18-17-8)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,21)(H,16,17,18)
InChIKeyMJNISOKIFUQYGQ-UHFFFAOYSA-N
XLogP1.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide (CID 119068084) is 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide is CC(C)n1ccc(C(=O)NCc2nc(C(F)(F)F)n[nH]2)n1.
What is the InChIKey of 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is MJNISOKIFUQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c1-6(2)20-4-3-7(19-20)9(21)15-5-8-16-10(18-17-8)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,21)(H,16,17,18).
What are the key properties of 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide?
1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 302.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 119068084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).