5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile

C12H9ClN4O2 — CID 63790371

IUPAC5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2ccccc2[N+](=O)[O-])c(Cl)c1C#N
InChIInChI=1S/C12H9ClN4O2/c1-2-9-8(7-14)12(13)16(15-9)10-5-3-4-6-11(10)17(18)19/h3-6H,2H2,1H3
InChIKeyUQQGMLRCDRWODO-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.87
Rot. Bonds3

About 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile

5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile (PubChem CID 63790371) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile
PubChem CID63790371
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2ccccc2[N+](=O)[O-])c(Cl)c1C#N
InChIInChI=1S/C12H9ClN4O2/c1-2-9-8(7-14)12(13)16(15-9)10-5-3-4-6-11(10)17(18)19/h3-6H,2H2,1H3
InChIKeyUQQGMLRCDRWODO-UHFFFAOYSA-N
XLogP2.87
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile (CID 63790371) is 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile is CCc1nn(-c2ccccc2[N+](=O)[O-])c(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile?
The InChIKey is UQQGMLRCDRWODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c1-2-9-8(7-14)12(13)16(15-9)10-5-3-4-6-11(10)17(18)19/h3-6H,2H2,1H3.
What are the key properties of 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile?
5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile has a molecular weight of 276.68 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63790371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).