5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C18H14F3N5O2S — CID 22499566

IUPAC5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCc2ccccc2)cn1
InChIInChI=1S/C18H14F3N5O2S/c1-29(27,28)15-8-7-13(11-23-15)26-17(24-10-12-5-3-2-4-6-12)14(9-22)16(25-26)18(19,20)21/h2-8,11,24H,10H2,1H3
InChIKeyBRBXUMRWOHSJFJ-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.17
Rot. Bonds5

About 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 22499566) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID22499566
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCc2ccccc2)cn1
InChIInChI=1S/C18H14F3N5O2S/c1-29(27,28)15-8-7-13(11-23-15)26-17(24-10-12-5-3-2-4-6-12)14(9-22)16(25-26)18(19,20)21/h2-8,11,24H,10H2,1H3
InChIKeyBRBXUMRWOHSJFJ-UHFFFAOYSA-N
XLogP3.17
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 22499566) is 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCc2ccccc2)cn1.
What is the InChIKey of 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BRBXUMRWOHSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-29(27,28)15-8-7-13(11-23-15)26-17(24-10-12-5-3-2-4-6-12)14(9-22)16(25-26)18(19,20)21/h2-8,11,24H,10H2,1H3.
What are the key properties of 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 421.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 22499566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).