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

C11H10N2O — CID 28808609

IUPAC3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde
SMILESCc1ccc(-c2cc(C=O)[nH]n2)cc1
InChIInChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)11-6-10(7-14)12-13-11/h2-7H,1H3,(H,12,13)
InChIKeyDOWAMMUIMDQONE-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.20
Rot. Bonds2

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

3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde (PubChem CID 28808609) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde
PubChem CID28808609
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde
SMILESCc1ccc(-c2cc(C=O)[nH]n2)cc1
InChIInChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)11-6-10(7-14)12-13-11/h2-7H,1H3,(H,12,13)
InChIKeyDOWAMMUIMDQONE-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 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde (CID 28808609) is 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde is Cc1ccc(-c2cc(C=O)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is DOWAMMUIMDQONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)11-6-10(7-14)12-13-11/h2-7H,1H3,(H,12,13).
What are the key properties of 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde?
3-(4-methylphenyl)-1H-pyrazole-5-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 3-(4-methylphenyl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 28808609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).