2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile

C12H10ClN3 — CID 2804374

IUPAC2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1cc(C)n(-c2cccc(Cl)c2C#N)n1
InChIInChI=1S/C12H10ClN3/c1-8-6-9(2)16(15-8)12-5-3-4-11(13)10(12)7-14/h3-6H,1-2H3
InChIKeyVJMPPNLTGVFTQO-UHFFFAOYSA-N
MW231.69 g/mol
LogP3.01
Rot. Bonds1

About 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile

2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile (PubChem CID 2804374) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile
PubChem CID2804374
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1cc(C)n(-c2cccc(Cl)c2C#N)n1
InChIInChI=1S/C12H10ClN3/c1-8-6-9(2)16(15-8)12-5-3-4-11(13)10(12)7-14/h3-6H,1-2H3
InChIKeyVJMPPNLTGVFTQO-UHFFFAOYSA-N
XLogP3.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile (CID 2804374) is 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile is Cc1cc(C)n(-c2cccc(Cl)c2C#N)n1.
What is the InChIKey of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile?
The InChIKey is VJMPPNLTGVFTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-8-6-9(2)16(15-8)12-5-3-4-11(13)10(12)7-14/h3-6H,1-2H3.
What are the key properties of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile?
2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile has a molecular weight of 231.69 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 2804374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).