5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile

C6H5F2N3 — CID 24993126

IUPAC5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1C(F)F
InChIInChI=1S/C6H5F2N3/c1-11-5(6(7)8)4(2-9)3-10-11/h3,6H,1H3
InChIKeyUJZKAXSRIRRUNN-UHFFFAOYSA-N
MW157.12 g/mol
LogP1.23
Rot. Bonds1

About 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile

5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 24993126) has the molecular formula C6H5F2N3 and a molecular weight of 157.12 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
PubChem CID24993126
Molecular FormulaC6H5F2N3
Molecular Weight157.12 g/mol
Exact Mass157.05
IUPAC Name5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1C(F)F
InChIInChI=1S/C6H5F2N3/c1-11-5(6(7)8)4(2-9)3-10-11/h3,6H,1H3
InChIKeyUJZKAXSRIRRUNN-UHFFFAOYSA-N
XLogP1.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile (CID 24993126) is 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile is Cn1ncc(C#N)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is UJZKAXSRIRRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3/c1-11-5(6(7)8)4(2-9)3-10-11/h3,6H,1H3.
What are the key properties of 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 157.12 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 24993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).