1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide

C12H11N3O2 — CID 105405310

IUPAC1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(C=O)cc1-n1cc(C(N)=O)cn1
InChIInChI=1S/C12H11N3O2/c1-8-2-3-9(7-16)4-11(8)15-6-10(5-14-15)12(13)17/h2-7H,1H3,(H2,13,17)
InChIKeyXRUCJKUUCKHQHJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.09
Rot. Bonds3

About 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide

1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 105405310) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide
PubChem CID105405310
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(C=O)cc1-n1cc(C(N)=O)cn1
InChIInChI=1S/C12H11N3O2/c1-8-2-3-9(7-16)4-11(8)15-6-10(5-14-15)12(13)17/h2-7H,1H3,(H2,13,17)
InChIKeyXRUCJKUUCKHQHJ-UHFFFAOYSA-N
XLogP1.09
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.09
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 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide (CID 105405310) is 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide is Cc1ccc(C=O)cc1-n1cc(C(N)=O)cn1.
What is the InChIKey of 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is XRUCJKUUCKHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-2-3-9(7-16)4-11(8)15-6-10(5-14-15)12(13)17/h2-7H,1H3,(H2,13,17).
What are the key properties of 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide?
1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 229.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-formyl-2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 105405310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).