N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

C9H12F3N3O — CID 60959976

IUPACN-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O/c1-6(2)15(5-9(10,11)12)8(16)7-3-13-14-4-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeySDYPXRWMHPLYIS-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.82
Rot. Bonds3

About N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 60959976) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
PubChem CID60959976
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC NameN-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O/c1-6(2)15(5-9(10,11)12)8(16)7-3-13-14-4-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeySDYPXRWMHPLYIS-UHFFFAOYSA-N
XLogP1.82
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (CID 60959976) is N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is CC(C)N(CC(F)(F)F)C(=O)c1cn[nH]c1.
What is the InChIKey of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is SDYPXRWMHPLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(2)15(5-9(10,11)12)8(16)7-3-13-14-4-7/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60959976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).