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

C13H10ClN3O — CID 43259457

IUPAC4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile
SMILESCCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C=O
InChIInChI=1S/C13H10ClN3O/c1-2-12-11(8-18)13(14)17(16-12)10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3
InChIKeySLZUUKGFDPBCNR-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.77
Rot. Bonds3

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

4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile (PubChem CID 43259457) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile
PubChem CID43259457
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile
SMILESCCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C=O
InChIInChI=1S/C13H10ClN3O/c1-2-12-11(8-18)13(14)17(16-12)10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3
InChIKeySLZUUKGFDPBCNR-UHFFFAOYSA-N
XLogP2.77
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile (CID 43259457) is 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile is CCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C=O.
What is the InChIKey of 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile?
The InChIKey is SLZUUKGFDPBCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-2-12-11(8-18)13(14)17(16-12)10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3.
What are the key properties of 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile?
4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile has a molecular weight of 259.70 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 43259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).