3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile

C18H12F3N3O — CID 163213032

IUPAC3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(C(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F3N3O/c1-25-14-8-2-11(3-9-14)17-15(10-22)16(18(20)21)23-24(17)13-6-4-12(19)5-7-13/h2-9,18H,1H3
InChIKeyKHXAZCDXPPASDH-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.50
Rot. Bonds4

About 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile

3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile (PubChem CID 163213032) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
PubChem CID163213032
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(C(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F3N3O/c1-25-14-8-2-11(3-9-14)17-15(10-22)16(18(20)21)23-24(17)13-6-4-12(19)5-7-13/h2-9,18H,1H3
InChIKeyKHXAZCDXPPASDH-UHFFFAOYSA-N
XLogP4.50
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile (CID 163213032) is 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile is COc1ccc(-c2c(C#N)c(C(F)F)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is KHXAZCDXPPASDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c1-25-14-8-2-11(3-9-14)17-15(10-22)16(18(20)21)23-24(17)13-6-4-12(19)5-7-13/h2-9,18H,1H3.
What are the key properties of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 163213032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).