1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile

C11H13F2N3 — CID 126790427

IUPAC1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C11H13F2N3/c12-11(13)3-1-9(2-4-11)7-16-8-10(5-14)6-15-16/h6,8-9H,1-4,7H2
InChIKeyDLINMDFBCCWLAY-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.58
Rot. Bonds2

About 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile

1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile (PubChem CID 126790427) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile
PubChem CID126790427
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC2CCC(F)(F)CC2)c1
InChIInChI=1S/C11H13F2N3/c12-11(13)3-1-9(2-4-11)7-16-8-10(5-14)6-15-16/h6,8-9H,1-4,7H2
InChIKeyDLINMDFBCCWLAY-UHFFFAOYSA-N
XLogP2.58
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile (CID 126790427) is 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile is N#Cc1cnn(CC2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is DLINMDFBCCWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c12-11(13)3-1-9(2-4-11)7-16-8-10(5-14)6-15-16/h6,8-9H,1-4,7H2.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile?
1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 225.24 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126790427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).