2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

C11H9ClN2O2 — CID 872869

IUPAC2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=O
InChIInChI=1S/C11H9ClN2O2/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(12)3-5-9/h2-6,13H,1H3
InChIKeyFGRBYGVYISHUBC-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.94
Rot. Bonds2

About 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 872869) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID872869
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=O
InChIInChI=1S/C11H9ClN2O2/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(12)3-5-9/h2-6,13H,1H3
InChIKeyFGRBYGVYISHUBC-UHFFFAOYSA-N
XLogP1.94
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (CID 872869) is 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=O.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is FGRBYGVYISHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(12)3-5-9/h2-6,13H,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 236.66 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 872869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).