4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde

C13H11ClN2O2 — CID 174367620

IUPAC4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(C=O)c1C(=O)CCl
InChIInChI=1S/C13H11ClN2O2/c1-9-13(12(18)7-14)11(8-17)16(15-9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyRUHZLVKZTMGFIS-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.41
Rot. Bonds4

About 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde

4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde (PubChem CID 174367620) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde
PubChem CID174367620
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(C=O)c1C(=O)CCl
InChIInChI=1S/C13H11ClN2O2/c1-9-13(12(18)7-14)11(8-17)16(15-9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyRUHZLVKZTMGFIS-UHFFFAOYSA-N
XLogP2.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde?
The IUPAC name of 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde (CID 174367620) is 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde.
What is the SMILES notation for 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde?
The canonical SMILES for 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde is Cc1nn(-c2ccccc2)c(C=O)c1C(=O)CCl.
What is the InChIKey of 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde?
The InChIKey is RUHZLVKZTMGFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-9-13(12(18)7-14)11(8-17)16(15-9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde?
4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde has a molecular weight of 262.70 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-3-methyl-1-phenylpyrazole-5-carbaldehyde is sourced from PubChem (CID 174367620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).