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

C6H4ClF2N3 — CID 63789659

IUPAC5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C6H4ClF2N3/c1-12-5(7)3(2-10)4(11-12)6(8)9/h6H,1H3
InChIKeyYANWXOLQUSXQBP-UHFFFAOYSA-N
MW191.57 g/mol
LogP1.88
Rot. Bonds1

About 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile

5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 63789659) has the molecular formula C6H4ClF2N3 and a molecular weight of 191.57 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
PubChem CID63789659
Molecular FormulaC6H4ClF2N3
Molecular Weight191.57 g/mol
Exact Mass191.01
IUPAC Name5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C6H4ClF2N3/c1-12-5(7)3(2-10)4(11-12)6(8)9/h6H,1H3
InChIKeyYANWXOLQUSXQBP-UHFFFAOYSA-N
XLogP1.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.57
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile (CID 63789659) is 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile is Cn1nc(C(F)F)c(C#N)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is YANWXOLQUSXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF2N3/c1-12-5(7)3(2-10)4(11-12)6(8)9/h6H,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile?
5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 191.57 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 63789659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).