1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile

C18H16N4OS — CID 10616848

IUPAC1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
SMILESCNc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C18H16N4OS/c1-20-14-5-7-16(8-6-14)22-18(11-15(12-19)21-22)13-3-9-17(10-4-13)24(2)23/h3-11,20H,1-2H3
InChIKeyQARVGXNAPQJBKN-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile

1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile (PubChem CID 10616848) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
PubChem CID10616848
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
SMILESCNc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C18H16N4OS/c1-20-14-5-7-16(8-6-14)22-18(11-15(12-19)21-22)13-3-9-17(10-4-13)24(2)23/h3-11,20H,1-2H3
InChIKeyQARVGXNAPQJBKN-UHFFFAOYSA-N
XLogP3.19
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
CID 10687510
N-[4-[3-cyano-5-(4-methoxyphenyl)pyrazol-1-yl]phenyl]formamide
CID 19886103
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
CID 19886221
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
1-[4-(methylamino)phenyl]-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile
CID 19886156
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
1-(4-chlorophenyl)-5-(4-fluoro-3-methylphenyl)pyrazole-3-carbonitrile
CID 94962234
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886219
3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole
CID 70301350
5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 58806840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile (CID 10616848) is 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile is CNc1ccc(-n2nc(C#N)cc2-c2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
The InChIKey is QARVGXNAPQJBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-20-14-5-7-16(8-6-14)22-18(11-15(12-19)21-22)13-3-9-17(10-4-13)24(2)23/h3-11,20H,1-2H3.
What are the key properties of 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10616848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).