4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile

C13H12ClN3 — CID 66021994

IUPAC4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile
SMILESCCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C
InChIInChI=1S/C13H12ClN3/c1-3-12-9(2)13(14)17(16-12)11-6-4-10(8-15)5-7-11/h4-7H,3H2,1-2H3
InChIKeyUJVPPQUAYLTCET-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.27
Rot. Bonds2

About 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile

4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile (PubChem CID 66021994) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile
PubChem CID66021994
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile
SMILESCCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C
InChIInChI=1S/C13H12ClN3/c1-3-12-9(2)13(14)17(16-12)11-6-4-10(8-15)5-7-11/h4-7H,3H2,1-2H3
InChIKeyUJVPPQUAYLTCET-UHFFFAOYSA-N
XLogP3.27
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile (CID 66021994) is 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile is CCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C.
What is the InChIKey of 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile?
The InChIKey is UJVPPQUAYLTCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c1-3-12-9(2)13(14)17(16-12)11-6-4-10(8-15)5-7-11/h4-7H,3H2,1-2H3.
What are the key properties of 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile?
4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile has a molecular weight of 245.71 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 66021994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).