3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide

C9H14F2N4O — CID 121383934

IUPAC3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(N)nn1C(F)F
InChIInChI=1S/C9H14F2N4O/c1-9(2,3)13-7(16)5-4-6(12)14-15(5)8(10)11/h4,8H,1-3H3,(H2,12,14)(H,13,16)
InChIKeyPUYZVDOCZFKZPM-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.39
Rot. Bonds2

About 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide

3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 121383934) has the molecular formula C9H14F2N4O and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide
PubChem CID121383934
Molecular FormulaC9H14F2N4O
Molecular Weight232.23 g/mol
Exact Mass232.11
IUPAC Name3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(N)nn1C(F)F
InChIInChI=1S/C9H14F2N4O/c1-9(2,3)13-7(16)5-4-6(12)14-15(5)8(10)11/h4,8H,1-3H3,(H2,12,14)(H,13,16)
InChIKeyPUYZVDOCZFKZPM-UHFFFAOYSA-N
XLogP1.39
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide (CID 121383934) is 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide is CC(C)(C)NC(=O)c1cc(N)nn1C(F)F.
What is the InChIKey of 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PUYZVDOCZFKZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O/c1-9(2,3)13-7(16)5-4-6(12)14-15(5)8(10)11/h4,8H,1-3H3,(H2,12,14)(H,13,16).
What are the key properties of 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide?
3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 232.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-tert-butyl-1-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 121383934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).