1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

C16H20N2O2 — CID 115996139

IUPAC1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCOCC(C)c1nn(-c2cc(C)cc(C)c2)cc1C=O
InChIInChI=1S/C16H20N2O2/c1-11-5-12(2)7-15(6-11)18-8-14(9-19)16(17-18)13(3)10-20-4/h5-9,13H,10H2,1-4H3
InChIKeyORAWONWHTCIDIG-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.05
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 115996139) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
PubChem CID115996139
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCOCC(C)c1nn(-c2cc(C)cc(C)c2)cc1C=O
InChIInChI=1S/C16H20N2O2/c1-11-5-12(2)7-15(6-11)18-8-14(9-19)16(17-18)13(3)10-20-4/h5-9,13H,10H2,1-4H3
InChIKeyORAWONWHTCIDIG-UHFFFAOYSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (CID 115996139) is 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is COCC(C)c1nn(-c2cc(C)cc(C)c2)cc1C=O.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is ORAWONWHTCIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-5-12(2)7-15(6-11)18-8-14(9-19)16(17-18)13(3)10-20-4/h5-9,13H,10H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 272.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 115996139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).