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

C6H5F2N3 — CID 24993125

IUPAC3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(C(F)F)n1
InChIInChI=1S/C6H5F2N3/c1-11-3-4(2-9)5(10-11)6(7)8/h3,6H,1H3
InChIKeyMLOOXLIVMUZBRJ-UHFFFAOYSA-N
MW157.12 g/mol
LogP1.23
Rot. Bonds1

About 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile

3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 24993125) has the molecular formula C6H5F2N3 and a molecular weight of 157.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
PubChem CID24993125
Molecular FormulaC6H5F2N3
Molecular Weight157.12 g/mol
Exact Mass157.05
IUPAC Name3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(C(F)F)n1
InChIInChI=1S/C6H5F2N3/c1-11-3-4(2-9)5(10-11)6(7)8/h3,6H,1H3
InChIKeyMLOOXLIVMUZBRJ-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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Related Compounds

4-ethynyl-1,3-dimethyl-1H-pyrazole
CID 12298388
1-Methyl-1H-pyrazole-3-carbonitrile
CID 12747510
4-Iodo-1-methyl-1H-pyrazole-5-carbonitrile
CID 60136631
(1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 59818031
1-methyl-1H-pyrazole-5-carbonitrile
CID 13464587
1-Ethyl-1H-pyrazole-3-carbonitrile
CID 19620692
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 24993123
1-(Difluoromethyl)-4-Iodo-3-Methyl-1H-Pyrazole
CID 46318307
4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 46738011
1H-Pyrazole, 1-(2,2-difluoroethyl)-4-iodo-3-methyl-
CID 60136681
4-(chloromethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 68600457
4-(bromomethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 69148193

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile (CID 24993125) is 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is MLOOXLIVMUZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3/c1-11-3-4(2-9)5(10-11)6(7)8/h3,6H,1H3.
What are the key properties of 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
3-(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 3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 24993125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).