3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

C12H18F3N3O — CID 54876956

IUPAC3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-7(2)5-18(6-12(13,14)15)11(19)10-8(3)16-17-9(10)4/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyMKPWAOQSJZBXDG-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.69
Rot. Bonds4

About 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 54876956) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
PubChem CID54876956
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-7(2)5-18(6-12(13,14)15)11(19)10-8(3)16-17-9(10)4/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyMKPWAOQSJZBXDG-UHFFFAOYSA-N
XLogP2.69
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (CID 54876956) is 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)N(CC(C)C)CC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is MKPWAOQSJZBXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-7(2)5-18(6-12(13,14)15)11(19)10-8(3)16-17-9(10)4/h7H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 277.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54876956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).