N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C12H9F6N5O — CID 45255303

IUPACN-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C(=O)c1cnn(CC(F)(F)F)c1C(F)(F)F)c1ccnnc1
InChIInChI=1S/C12H9F6N5O/c1-22(7-2-3-19-20-4-7)10(24)8-5-21-23(6-11(13,14)15)9(8)12(16,17)18/h2-5H,6H2,1H3
InChIKeyFELDBGFGIBSPIT-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.53
Rot. Bonds3

About N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 45255303) has the molecular formula C12H9F6N5O and a molecular weight of 353.23 g/mol. Its IUPAC name is N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID45255303
Molecular FormulaC12H9F6N5O
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC NameN-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C(=O)c1cnn(CC(F)(F)F)c1C(F)(F)F)c1ccnnc1
InChIInChI=1S/C12H9F6N5O/c1-22(7-2-3-19-20-4-7)10(24)8-5-21-23(6-11(13,14)15)9(8)12(16,17)18/h2-5H,6H2,1H3
InChIKeyFELDBGFGIBSPIT-UHFFFAOYSA-N
XLogP2.53
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 45255303) is N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C(=O)c1cnn(CC(F)(F)F)c1C(F)(F)F)c1ccnnc1.
What is the InChIKey of N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FELDBGFGIBSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N5O/c1-22(7-2-3-19-20-4-7)10(24)8-5-21-23(6-11(13,14)15)9(8)12(16,17)18/h2-5H,6H2,1H3.
What are the key properties of N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 353.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pyridazin-4-yl-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 45255303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).