1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile

C16H14N4O2S2 — CID 19886156

IUPAC1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile
SMILESCNc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C16H14N4O2S2/c1-18-11-3-5-13(6-4-11)20-14(9-12(10-17)19-20)15-7-8-16(23-15)24(2,21)22/h3-9,18H,1-2H3
InChIKeyJTGLAWYHOXKPGY-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile

1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile (PubChem CID 19886156) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile
PubChem CID19886156
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile
SMILESCNc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C16H14N4O2S2/c1-18-11-3-5-13(6-4-11)20-14(9-12(10-17)19-20)15-7-8-16(23-15)24(2,21)22/h3-9,18H,1-2H3
InChIKeyJTGLAWYHOXKPGY-UHFFFAOYSA-N
XLogP2.92
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile (CID 19886156) is 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile is CNc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)(=O)=O)s2)cc1.
What is the InChIKey of 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile?
The InChIKey is JTGLAWYHOXKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-18-11-3-5-13(6-4-11)20-14(9-12(10-17)19-20)15-7-8-16(23-15)24(2,21)22/h3-9,18H,1-2H3.
What are the key properties of 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile?
1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 19886156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).