2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde

C12H13N3O — CID 117306888

IUPAC2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(-c2cnn(C)c2N)c1
InChIInChI=1S/C12H13N3O/c1-8-3-4-9(7-16)10(5-8)11-6-14-15(2)12(11)13/h3-7H,13H2,1-2H3
InChIKeyITIVEMUBZWXPIS-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.79
Rot. Bonds2

About 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde

2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde (PubChem CID 117306888) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde
PubChem CID117306888
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(-c2cnn(C)c2N)c1
InChIInChI=1S/C12H13N3O/c1-8-3-4-9(7-16)10(5-8)11-6-14-15(2)12(11)13/h3-7H,13H2,1-2H3
InChIKeyITIVEMUBZWXPIS-UHFFFAOYSA-N
XLogP1.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.79
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 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde?
The IUPAC name of 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde (CID 117306888) is 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde.
What is the SMILES notation for 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde?
The canonical SMILES for 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde is Cc1ccc(C=O)c(-c2cnn(C)c2N)c1.
What is the InChIKey of 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde?
The InChIKey is ITIVEMUBZWXPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-3-4-9(7-16)10(5-8)11-6-14-15(2)12(11)13/h3-7H,13H2,1-2H3.
What are the key properties of 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde?
2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde has a molecular weight of 215.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde is sourced from PubChem (CID 117306888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).