1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C11H13F3N6O — CID 129204769

IUPAC1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCC(C)n1nc(C(N)=O)c(-c2ncn[nH]2)c1C(F)(F)F
InChIInChI=1S/C11H13F3N6O/c1-3-5(2)20-8(11(12,13)14)6(7(19-20)9(15)21)10-16-4-17-18-10/h4-5H,3H2,1-2H3,(H2,15,21)(H,16,17,18)
InChIKeyZZYHPPWKLCDANP-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.76
Rot. Bonds4

About 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide

1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 129204769) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID129204769
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCC(C)n1nc(C(N)=O)c(-c2ncn[nH]2)c1C(F)(F)F
InChIInChI=1S/C11H13F3N6O/c1-3-5(2)20-8(11(12,13)14)6(7(19-20)9(15)21)10-16-4-17-18-10/h4-5H,3H2,1-2H3,(H2,15,21)(H,16,17,18)
InChIKeyZZYHPPWKLCDANP-UHFFFAOYSA-N
XLogP1.76
TPSA102.48 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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 129204769) is 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide is CCC(C)n1nc(C(N)=O)c(-c2ncn[nH]2)c1C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is ZZYHPPWKLCDANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c1-3-5(2)20-8(11(12,13)14)6(7(19-20)9(15)21)10-16-4-17-18-10/h4-5H,3H2,1-2H3,(H2,15,21)(H,16,17,18).
What are the key properties of 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 302.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 129204769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).