1-(difluoromethyl)pyrazole-4-carbonitrile

C5H3F2N3 — CID 66509622

IUPAC1-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(F)F)c1
InChIInChI=1S/C5H3F2N3/c6-5(7)10-3-4(1-8)2-9-10/h2-3,5H
InChIKeyBYUPGFOHOPAVGD-UHFFFAOYSA-N
MW143.10 g/mol
LogP1.15
Rot. Bonds1

About 1-(difluoromethyl)pyrazole-4-carbonitrile

1-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 66509622) has the molecular formula C5H3F2N3 and a molecular weight of 143.10 g/mol. Its IUPAC name is 1-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID66509622
Molecular FormulaC5H3F2N3
Molecular Weight143.10 g/mol
Exact Mass143.03
IUPAC Name1-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(F)F)c1
InChIInChI=1S/C5H3F2N3/c6-5(7)10-3-4(1-8)2-9-10/h2-3,5H
InChIKeyBYUPGFOHOPAVGD-UHFFFAOYSA-N
XLogP1.15
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(difluoromethyl)pyrazole-4-carbonitrile (CID 66509622) is 1-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(difluoromethyl)pyrazole-4-carbonitrile is N#Cc1cnn(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BYUPGFOHOPAVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2N3/c6-5(7)10-3-4(1-8)2-9-10/h2-3,5H.
What are the key properties of 1-(difluoromethyl)pyrazole-4-carbonitrile?
1-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 143.10 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 66509622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).