1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide

C13H13N3O2 — CID 64781543

IUPAC1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C=O)cc2C)n1
InChIInChI=1S/C13H13N3O2/c1-9-7-10(8-17)3-4-12(9)16-6-5-11(15-16)13(18)14-2/h3-8H,1-2H3,(H,14,18)
InChIKeyYAJUZDAZTKGCFQ-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.35
Rot. Bonds3

About 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide

1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide (PubChem CID 64781543) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide
PubChem CID64781543
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C=O)cc2C)n1
InChIInChI=1S/C13H13N3O2/c1-9-7-10(8-17)3-4-12(9)16-6-5-11(15-16)13(18)14-2/h3-8H,1-2H3,(H,14,18)
InChIKeyYAJUZDAZTKGCFQ-UHFFFAOYSA-N
XLogP1.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.35
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-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide (CID 64781543) is 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(C=O)cc2C)n1.
What is the InChIKey of 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is YAJUZDAZTKGCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-7-10(8-17)3-4-12(9)16-6-5-11(15-16)13(18)14-2/h3-8H,1-2H3,(H,14,18).
What are the key properties of 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide?
1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64781543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).