3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde

C10H13BrN2O — CID 83913168

IUPAC3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Br)n[nH]c1C1CCCCC1
InChIInChI=1S/C10H13BrN2O/c11-10-8(6-14)9(12-13-10)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13)
InChIKeyIHECLMYSQUCXCX-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.03
Rot. Bonds2

About 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde

3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde (PubChem CID 83913168) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde
PubChem CID83913168
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Br)n[nH]c1C1CCCCC1
InChIInChI=1S/C10H13BrN2O/c11-10-8(6-14)9(12-13-10)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13)
InChIKeyIHECLMYSQUCXCX-UHFFFAOYSA-N
XLogP3.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.03
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-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde (CID 83913168) is 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde is O=Cc1c(Br)n[nH]c1C1CCCCC1.
What is the InChIKey of 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is IHECLMYSQUCXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-10-8(6-14)9(12-13-10)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13).
What are the key properties of 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde?
3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 257.13 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclohexyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 83913168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).