5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

C11H10N2O — CID 9430043

IUPAC5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1cccc(-c2[nH]ncc2C=O)c1
InChIInChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
InChIKeyDMYBJXNQJAEREE-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.20
Rot. Bonds2

About 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 9430043) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID9430043
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1cccc(-c2[nH]ncc2C=O)c1
InChIInChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
InChIKeyDMYBJXNQJAEREE-UHFFFAOYSA-N
XLogP2.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde (CID 9430043) is 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde is Cc1cccc(-c2[nH]ncc2C=O)c1.
What is the InChIKey of 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is DMYBJXNQJAEREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13).
What are the key properties of 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde?
5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 186.21 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 9430043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).