1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one

C18H19F3N6O2 — CID 177050100

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.O=c1ccc(-n2cc3c(n2)CCCC3)c[nH]1
InChIInChI=1S/C12H13N3O.C6H6F3N3O/c16-12-6-5-10(7-13-12)15-8-9-3-1-2-4-11(9)14-15;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-8H,1-4H2,(H,13,16);2H,1H3,(H2,10,13)
InChIKeyCXMFLNIATJEJKS-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.98
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one (PubChem CID 177050100) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one
PubChem CID177050100
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.O=c1ccc(-n2cc3c(n2)CCCC3)c[nH]1
InChIInChI=1S/C12H13N3O.C6H6F3N3O/c16-12-6-5-10(7-13-12)15-8-9-3-1-2-4-11(9)14-15;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-8H,1-4H2,(H,13,16);2H,1H3,(H2,10,13)
InChIKeyCXMFLNIATJEJKS-UHFFFAOYSA-N
XLogP1.98
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one (CID 177050100) is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one is Cn1nc(C(F)(F)F)cc1C(N)=O.O=c1ccc(-n2cc3c(n2)CCCC3)c[nH]1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one?
The InChIKey is CXMFLNIATJEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.C6H6F3N3O/c16-12-6-5-10(7-13-12)15-8-9-3-1-2-4-11(9)14-15;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-8H,1-4H2,(H,13,16);2H,1H3,(H2,10,13).
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one?
1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one has a molecular weight of 408.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;5-(4,5,6,7-tetrahydroindazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 177050100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).