4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile

C12H10ClN3 — CID 66022610

IUPAC4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile
SMILESCCc1cc(Cl)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H10ClN3/c1-2-10-7-12(13)16(15-10)11-5-3-9(8-14)4-6-11/h3-7H,2H2,1H3
InChIKeyUSJXEIVAVZUXRH-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.96
Rot. Bonds2

About 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile

4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile (PubChem CID 66022610) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile
PubChem CID66022610
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile
SMILESCCc1cc(Cl)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H10ClN3/c1-2-10-7-12(13)16(15-10)11-5-3-9(8-14)4-6-11/h3-7H,2H2,1H3
InChIKeyUSJXEIVAVZUXRH-UHFFFAOYSA-N
XLogP2.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.96
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-ethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile (CID 66022610) is 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile is CCc1cc(Cl)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile?
The InChIKey is USJXEIVAVZUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-2-10-7-12(13)16(15-10)11-5-3-9(8-14)4-6-11/h3-7H,2H2,1H3.
What are the key properties of 4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile?
4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile has a molecular weight of 231.69 g/mol, XLogP of 2.96, 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-ethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 66022610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).