N-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C6H7F2N3O — CID 66660851

IUPACN-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(F)F)cn1
InChIInChI=1S/C6H7F2N3O/c1-11-3-4(2-9-11)5(12)10-6(7)8/h2-3,6H,1H3,(H,10,12)
InChIKeySTZQIYGGGPCHIH-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.37
Rot. Bonds2

About N-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 66660851) has the molecular formula C6H7F2N3O and a molecular weight of 175.14 g/mol. Its IUPAC name is N-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID66660851
Molecular FormulaC6H7F2N3O
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC NameN-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(F)F)cn1
InChIInChI=1S/C6H7F2N3O/c1-11-3-4(2-9-11)5(12)10-6(7)8/h2-3,6H,1H3,(H,10,12)
InChIKeySTZQIYGGGPCHIH-UHFFFAOYSA-N
XLogP0.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 66660851) is N-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(F)F)cn1.
What is the InChIKey of N-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is STZQIYGGGPCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O/c1-11-3-4(2-9-11)5(12)10-6(7)8/h2-3,6H,1H3,(H,10,12).
What are the key properties of N-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 175.14 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 66660851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).