4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile

C18H22N4O2S — CID 166290230

IUPAC4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile
SMILESCn1cc(CNC2CC(CS(C)(=O)=O)C2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C18H22N4O2S/c1-22-11-16(10-20-17-7-14(8-17)12-25(2,23)24)18(21-22)15-5-3-13(9-19)4-6-15/h3-6,11,14,17,20H,7-8,10,12H2,1-2H3
InChIKeyUTBWXDRIGJRLPI-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.87
Rot. Bonds6

About 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile

4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile (PubChem CID 166290230) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile
PubChem CID166290230
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile
SMILESCn1cc(CNC2CC(CS(C)(=O)=O)C2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C18H22N4O2S/c1-22-11-16(10-20-17-7-14(8-17)12-25(2,23)24)18(21-22)15-5-3-13(9-19)4-6-15/h3-6,11,14,17,20H,7-8,10,12H2,1-2H3
InChIKeyUTBWXDRIGJRLPI-UHFFFAOYSA-N
XLogP1.87
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 79485147
4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile
CID 129432487
4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
CID 75480452
N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide
CID 154838020
2-[[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127805
4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 154807275
4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 110010000
1-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096770
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
N-[[3-(3,5-dimethylphenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79484471
1-[3-(4-ethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096752
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile (CID 166290230) is 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile is Cn1cc(CNC2CC(CS(C)(=O)=O)C2)c(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile?
The InChIKey is UTBWXDRIGJRLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-22-11-16(10-20-17-7-14(8-17)12-25(2,23)24)18(21-22)15-5-3-13(9-19)4-6-15/h3-6,11,14,17,20H,7-8,10,12H2,1-2H3.
What are the key properties of 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile?
4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile has a molecular weight of 358.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 166290230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).