3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde

C13H14N2O — CID 84783446

IUPAC3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde
SMILESCC(C)c1cnn(-c2cccc(C=O)c2)c1
InChIInChI=1S/C13H14N2O/c1-10(2)12-7-14-15(8-12)13-5-3-4-11(6-13)9-16/h3-10H,1-2H3
InChIKeyJSLJJXUCKBJXNB-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.81
Rot. Bonds3

About 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde

3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde (PubChem CID 84783446) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde
PubChem CID84783446
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde
SMILESCC(C)c1cnn(-c2cccc(C=O)c2)c1
InChIInChI=1S/C13H14N2O/c1-10(2)12-7-14-15(8-12)13-5-3-4-11(6-13)9-16/h3-10H,1-2H3
InChIKeyJSLJJXUCKBJXNB-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 ≤ 500214.27
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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Related Compounds

3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine
CID 177116528
1-(3,4-dimethoxyphenyl)-4-propan-2-ylpyrazole
CID 71098390
1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
CID 141189690
2-amino-1-[1-(3-methylphenyl)pyrazol-4-yl]ethanol
CID 83887534
3-(1-fluoroethyl)benzaldehyde
CID 83856182
(2R)-2-[1-(3-fluorophenyl)pyrazol-4-yl]propanenitrile
CID 154721550
1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methylethanamine
CID 105489793
3-(5-methylpyrazol-1-yl)benzaldehyde
CID 121219228
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
4-propan-2-ylbenzaldehyde
CID 326
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
CID 135344077

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde?
The IUPAC name of 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde (CID 84783446) is 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde?
The canonical SMILES for 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde is CC(C)c1cnn(-c2cccc(C=O)c2)c1.
What is the InChIKey of 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde?
The InChIKey is JSLJJXUCKBJXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10(2)12-7-14-15(8-12)13-5-3-4-11(6-13)9-16/h3-10H,1-2H3.
What are the key properties of 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde?
3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde has a molecular weight of 214.27 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 3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde is sourced from PubChem (CID 84783446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).