3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde

C16H17BrN2O — CID 82773879

IUPAC3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCc1cc(Br)cc(-c2nn(C(C)C3CC3)cc2C=O)c1
InChIInChI=1S/C16H17BrN2O/c1-10-5-13(7-15(17)6-10)16-14(9-20)8-19(18-16)11(2)12-3-4-12/h5-9,11-12H,3-4H2,1-2H3
InChIKeyIENCPRGQEINJQE-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.40
Rot. Bonds4

About 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde

3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (PubChem CID 82773879) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
PubChem CID82773879
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCc1cc(Br)cc(-c2nn(C(C)C3CC3)cc2C=O)c1
InChIInChI=1S/C16H17BrN2O/c1-10-5-13(7-15(17)6-10)16-14(9-20)8-19(18-16)11(2)12-3-4-12/h5-9,11-12H,3-4H2,1-2H3
InChIKeyIENCPRGQEINJQE-UHFFFAOYSA-N
XLogP4.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.40
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-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (CID 82773879) is 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is Cc1cc(Br)cc(-c2nn(C(C)C3CC3)cc2C=O)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The InChIKey is IENCPRGQEINJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-5-13(7-15(17)6-10)16-14(9-20)8-19(18-16)11(2)12-3-4-12/h5-9,11-12H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde has a molecular weight of 333.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82773879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).