4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile

C12H10ClN3S — CID 63094439

IUPAC4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2cc(Cl)ccc2C#N)n(C)n1
InChIInChI=1S/C12H10ClN3S/c1-8-5-12(16(2)15-8)17-11-6-10(13)4-3-9(11)7-14/h3-6H,1-2H3
InChIKeyMAXMXYQFVFEWDZ-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.40
Rot. Bonds2

About 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile

4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile (PubChem CID 63094439) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
PubChem CID63094439
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2cc(Cl)ccc2C#N)n(C)n1
InChIInChI=1S/C12H10ClN3S/c1-8-5-12(16(2)15-8)17-11-6-10(13)4-3-9(11)7-14/h3-6H,1-2H3
InChIKeyMAXMXYQFVFEWDZ-UHFFFAOYSA-N
XLogP3.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile (CID 63094439) is 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile is Cc1cc(Sc2cc(Cl)ccc2C#N)n(C)n1.
What is the InChIKey of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
The InChIKey is MAXMXYQFVFEWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-8-5-12(16(2)15-8)17-11-6-10(13)4-3-9(11)7-14/h3-6H,1-2H3.
What are the key properties of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 63094439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).