4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile

C14H16N4O2S — CID 71914466

IUPAC4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile
SMILESCS(=O)(=O)CCn1ccc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4O2S/c1-21(19,20)9-8-18-7-6-14(17-18)16-11-13-4-2-12(10-15)3-5-13/h2-7H,8-9,11H2,1H3,(H,16,17)
InChIKeyIVWJOZZEXAQXKX-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.41
Rot. Bonds6

About 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile

4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile (PubChem CID 71914466) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile
PubChem CID71914466
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile
SMILESCS(=O)(=O)CCn1ccc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4O2S/c1-21(19,20)9-8-18-7-6-14(17-18)16-11-13-4-2-12(10-15)3-5-13/h2-7H,8-9,11H2,1H3,(H,16,17)
InChIKeyIVWJOZZEXAQXKX-UHFFFAOYSA-N
XLogP1.41
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-Aminopyrazol-1-yl)methyl]benzonitrile
CID 60783096
N-[(4-cyanophenyl)methyl]-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
CID 4825978
N-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]ethanesulfonamide
CID 17022757
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]methanesulfonamide
CID 22201935
4-[1-[[1-(2-Methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile
CID 71857423
N-(4-Cyano-2-ethylpyrazol-3-YL)-1-(3-fluoro-4-methylphenyl)methanesulfonamide
CID 86817931
3-[[(1-Methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 173180645
N'-(2-ethylpyrazol-3-yl)-N-[C-methyl-N-[(Z)-2-methylsulfanylpent-2-enyl]carbonimidoyl]-4-(trifluoromethyl)benzenecarboximidamide
CID 173938570
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22203569
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
CID 22203570
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22205002
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
CID 22205003

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile (CID 71914466) is 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile is CS(=O)(=O)CCn1ccc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile?
The InChIKey is IVWJOZZEXAQXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-21(19,20)9-8-18-7-6-14(17-18)16-11-13-4-2-12(10-15)3-5-13/h2-7H,8-9,11H2,1H3,(H,16,17).
What are the key properties of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile?
4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile has a molecular weight of 304.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 71914466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).