3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile

C18H20F2N4O2S — CID 10111231

IUPAC3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile
SMILESCC1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H20F2N4O2S/c1-12-4-3-9-23(11-12)18-15(10-21)16(17(19)20)22-24(18)13-5-7-14(8-6-13)27(2,25)26/h5-8,12,17H,3-4,9,11H2,1-2H3
InChIKeyLRPYIWILECQEBQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.32
Rot. Bonds4

About 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile

3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile (PubChem CID 10111231) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile
PubChem CID10111231
Molecular FormulaC18H20F2N4O2S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile
SMILESCC1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H20F2N4O2S/c1-12-4-3-9-23(11-12)18-15(10-21)16(17(19)20)22-24(18)13-5-7-14(8-6-13)27(2,25)26/h5-8,12,17H,3-4,9,11H2,1-2H3
InChIKeyLRPYIWILECQEBQ-UHFFFAOYSA-N
XLogP3.32
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile (CID 10111231) is 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile is CC1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile?
The InChIKey is LRPYIWILECQEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-12-4-3-9-23(11-12)18-15(10-21)16(17(19)20)22-24(18)13-5-7-14(8-6-13)27(2,25)26/h5-8,12,17H,3-4,9,11H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile?
3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile has a molecular weight of 394.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(3-methylpiperidin-1-yl)-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).