3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile

C13H12ClN3S — CID 102668396

IUPAC3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(SCc2ccc(C#N)cc2Cl)n(C)n1
InChIInChI=1S/C13H12ClN3S/c1-9-5-13(17(2)16-9)18-8-11-4-3-10(7-15)6-12(11)14/h3-6H,8H2,1-2H3
InChIKeyYLHPJFYHRYNWLB-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.55
Rot. Bonds3

About 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile

3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 102668396) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID102668396
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(SCc2ccc(C#N)cc2Cl)n(C)n1
InChIInChI=1S/C13H12ClN3S/c1-9-5-13(17(2)16-9)18-8-11-4-3-10(7-15)6-12(11)14/h3-6H,8H2,1-2H3
InChIKeyYLHPJFYHRYNWLB-UHFFFAOYSA-N
XLogP3.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118334
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 62404831
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
CID 102668254
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile (CID 102668396) is 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile is Cc1cc(SCc2ccc(C#N)cc2Cl)n(C)n1.
What is the InChIKey of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is YLHPJFYHRYNWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9-5-13(17(2)16-9)18-8-11-4-3-10(7-15)6-12(11)14/h3-6H,8H2,1-2H3.
What are the key properties of 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile?
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 277.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 102668396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).