1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde

C13H13BrN2O — CID 115053033

IUPAC1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)nn1-c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c1-9(2)13-7-11(8-17)15-16(13)12-5-3-10(14)4-6-12/h3-9H,1-2H3
InChIKeyGBHBZUDHXDHOPW-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde

1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde (PubChem CID 115053033) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
PubChem CID115053033
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)nn1-c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c1-9(2)13-7-11(8-17)15-16(13)12-5-3-10(14)4-6-12/h3-9H,1-2H3
InChIKeyGBHBZUDHXDHOPW-UHFFFAOYSA-N
XLogP3.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115036746
1-(4-hydroxyphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115037723
1-(2-hydroxyphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115037721
1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
CID 84611043
1-(4-bromophenyl)-3-propan-2-ylpyrazol-5-amine
CID 43381361
1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde
CID 118512828
5-ethyl-1-phenylpyrazole-3-carbaldehyde
CID 115021958
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 22831933
3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 18177264
3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole
CID 22832010
2-(4-bromophenyl)pyrazole-3-carbaldehyde
CID 56956052
2-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 2769597

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
The IUPAC name of 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde (CID 115053033) is 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde is CC(C)c1cc(C=O)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
The InChIKey is GBHBZUDHXDHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9(2)13-7-11(8-17)15-16(13)12-5-3-10(14)4-6-12/h3-9H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde has a molecular weight of 293.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 115053033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).