5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile

C9H9ClN4 — CID 63788781

IUPAC5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(CCC#N)c(Cl)c1C#N
InChIInChI=1S/C9H9ClN4/c1-2-8-7(6-12)9(10)14(13-8)5-3-4-11/h2-3,5H2,1H3
InChIKeyZUHPNFHVYBUQJE-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.88
Rot. Bonds3

About 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile

5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile (PubChem CID 63788781) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile
PubChem CID63788781
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(CCC#N)c(Cl)c1C#N
InChIInChI=1S/C9H9ClN4/c1-2-8-7(6-12)9(10)14(13-8)5-3-4-11/h2-3,5H2,1H3
InChIKeyZUHPNFHVYBUQJE-UHFFFAOYSA-N
XLogP1.88
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile (CID 63788781) is 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile is CCc1nn(CCC#N)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile?
The InChIKey is ZUHPNFHVYBUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-2-8-7(6-12)9(10)14(13-8)5-3-4-11/h2-3,5H2,1H3.
What are the key properties of 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile?
5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile has a molecular weight of 208.65 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-cyanoethyl)-3-ethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63788781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).