3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

C14H15BrN2O — CID 112679171

IUPAC3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(C(C)C)cc2C=O)ccc1Br
InChIInChI=1S/C14H15BrN2O/c1-9(2)17-7-12(8-18)14(16-17)11-4-5-13(15)10(3)6-11/h4-9H,1-3H3
InChIKeyQPXWFJGLGSFCDR-UHFFFAOYSA-N
MW307.19 g/mol
LogP4.01
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 112679171) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID112679171
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(C(C)C)cc2C=O)ccc1Br
InChIInChI=1S/C14H15BrN2O/c1-9(2)17-7-12(8-18)14(16-17)11-4-5-13(15)10(3)6-11/h4-9H,1-3H3
InChIKeyQPXWFJGLGSFCDR-UHFFFAOYSA-N
XLogP4.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 112679171) is 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is Cc1cc(-c2nn(C(C)C)cc2C=O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is QPXWFJGLGSFCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-9(2)17-7-12(8-18)14(16-17)11-4-5-13(15)10(3)6-11/h4-9H,1-3H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 307.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 112679171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).