1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde

C12H11BrN2O — CID 63276615

IUPAC1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
SMILESCc1c(C=O)cnn1Cc1ccccc1Br
InChIInChI=1S/C12H11BrN2O/c1-9-11(8-16)6-14-15(9)7-10-4-2-3-5-12(10)13/h2-6,8H,7H2,1H3
InChIKeyKHUUTKPIOQYJKR-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.81
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde

1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde (PubChem CID 63276615) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
PubChem CID63276615
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
SMILESCc1c(C=O)cnn1Cc1ccccc1Br
InChIInChI=1S/C12H11BrN2O/c1-9-11(8-16)6-14-15(9)7-10-4-2-3-5-12(10)13/h2-6,8H,7H2,1H3
InChIKeyKHUUTKPIOQYJKR-UHFFFAOYSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.81
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 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde (CID 63276615) is 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde is Cc1c(C=O)cnn1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde?
The InChIKey is KHUUTKPIOQYJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-9-11(8-16)6-14-15(9)7-10-4-2-3-5-12(10)13/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde?
1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde has a molecular weight of 279.14 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63276615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).