4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile

C24H22F3N3O — CID 67335072

IUPAC4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)31-22-12-10-19(11-13-22)23-15-20(14-17-6-8-18(16-28)9-7-17)29-30(23)21-4-2-1-3-5-21/h6-13,15,21H,1-5,14H2
InChIKeyOOZIQLCSDCZLHI-UHFFFAOYSA-N
MW425.45 g/mol
LogP6.42
Rot. Bonds5

About 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile

4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile (PubChem CID 67335072) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile
PubChem CID67335072
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)31-22-12-10-19(11-13-22)23-15-20(14-17-6-8-18(16-28)9-7-17)29-30(23)21-4-2-1-3-5-21/h6-13,15,21H,1-5,14H2
InChIKeyOOZIQLCSDCZLHI-UHFFFAOYSA-N
XLogP6.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile (CID 67335072) is 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile is N#Cc1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1.
What is the InChIKey of 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile?
The InChIKey is OOZIQLCSDCZLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c25-24(26,27)31-22-12-10-19(11-13-22)23-15-20(14-17-6-8-18(16-28)9-7-17)29-30(23)21-4-2-1-3-5-21/h6-13,15,21H,1-5,14H2.
What are the key properties of 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile?
4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile has a molecular weight of 425.45 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 67335072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).