3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde

C11H10ClN3O — CID 123716274

IUPAC3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H10ClN3O/c1-15-6-8(7-16)11(14-15)13-10-4-2-3-9(12)5-10/h2-7H,1H3,(H,13,14)
InChIKeyKEOMCCOVQDPPGH-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.63
Rot. Bonds3

About 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde

3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde (PubChem CID 123716274) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde
PubChem CID123716274
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H10ClN3O/c1-15-6-8(7-16)11(14-15)13-10-4-2-3-9(12)5-10/h2-7H,1H3,(H,13,14)
InChIKeyKEOMCCOVQDPPGH-UHFFFAOYSA-N
XLogP2.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde (CID 123716274) is 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde is Cn1cc(C=O)c(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is KEOMCCOVQDPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-15-6-8(7-16)11(14-15)13-10-4-2-3-9(12)5-10/h2-7H,1H3,(H,13,14).
What are the key properties of 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde?
3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 235.67 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 123716274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).