1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde

C12H10BrClN2O — CID 63276706

IUPAC1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2ccccc2Br)c(Cl)c1C=O
InChIInChI=1S/C12H10BrClN2O/c1-8-10(7-17)12(14)16(15-8)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3
InChIKeyWIXOFRDXQSMRRB-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.47
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde

1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde (PubChem CID 63276706) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
PubChem CID63276706
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2ccccc2Br)c(Cl)c1C=O
InChIInChI=1S/C12H10BrClN2O/c1-8-10(7-17)12(14)16(15-8)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3
InChIKeyWIXOFRDXQSMRRB-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.47
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-chloro-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde (CID 63276706) is 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde is Cc1nn(Cc2ccccc2Br)c(Cl)c1C=O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde?
The InChIKey is WIXOFRDXQSMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c1-8-10(7-17)12(14)16(15-8)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde?
1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde has a molecular weight of 313.58 g/mol, XLogP of 3.47, 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-chloro-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63276706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).