1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C18H16F6N6O — CID 177051191

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.FC(F)(F)c1cc(-c2cc3n(n2)CCC3)ccn1
InChIInChI=1S/C12H10F3N3.C6H6F3N3O/c13-12(14,15)11-6-8(3-4-16-11)10-7-9-2-1-5-18(9)17-10;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h3-4,6-7H,1-2,5H2;2H,1H3,(H2,10,13)
InChIKeyRCGXORVSVONYKS-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.45
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 177051191) has the molecular formula C18H16F6N6O and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID177051191
Molecular FormulaC18H16F6N6O
Molecular Weight446.36 g/mol
Exact Mass446.13
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.FC(F)(F)c1cc(-c2cc3n(n2)CCC3)ccn1
InChIInChI=1S/C12H10F3N3.C6H6F3N3O/c13-12(14,15)11-6-8(3-4-16-11)10-7-9-2-1-5-18(9)17-10;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h3-4,6-7H,1-2,5H2;2H,1H3,(H2,10,13)
InChIKeyRCGXORVSVONYKS-UHFFFAOYSA-N
XLogP3.45
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 46
CID 121279427
US10022354, Example 47
CID 121279428
US10022354, Example 45
CID 121279684
US10022354, Example 48
CID 121279687
US10022354, Example 69
CID 121279703
US10022354, Example 108
CID 121279610
3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 156499994
3-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 156500039

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 177051191) is 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is Cn1nc(C(F)(F)F)cc1C(N)=O.FC(F)(F)c1cc(-c2cc3n(n2)CCC3)ccn1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is RCGXORVSVONYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3.C6H6F3N3O/c13-12(14,15)11-6-8(3-4-16-11)10-7-9-2-1-5-18(9)17-10;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h3-4,6-7H,1-2,5H2;2H,1H3,(H2,10,13).
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 446.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 177051191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).