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

C10H11ClN4 — CID 63788783

IUPAC5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile
SMILESCCCc1nn(CCC#N)c(Cl)c1C#N
InChIInChI=1S/C10H11ClN4/c1-2-4-9-8(7-13)10(11)15(14-9)6-3-5-12/h2-4,6H2,1H3
InChIKeyCAANFDQKKIMASB-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.27
Rot. Bonds4

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

5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile (PubChem CID 63788783) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile
PubChem CID63788783
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile
SMILESCCCc1nn(CCC#N)c(Cl)c1C#N
InChIInChI=1S/C10H11ClN4/c1-2-4-9-8(7-13)10(11)15(14-9)6-3-5-12/h2-4,6H2,1H3
InChIKeyCAANFDQKKIMASB-UHFFFAOYSA-N
XLogP2.27
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.27
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-propylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile (CID 63788783) is 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile is CCCc1nn(CCC#N)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile?
The InChIKey is CAANFDQKKIMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-2-4-9-8(7-13)10(11)15(14-9)6-3-5-12/h2-4,6H2,1H3.
What are the key properties of 5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile?
5-chloro-1-(2-cyanoethyl)-3-propylpyrazole-4-carbonitrile has a molecular weight of 222.68 g/mol, XLogP of 2.27, 4 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-propylpyrazole-4-carbonitrile is sourced from PubChem (CID 63788783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).