3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde

C17H20N2O2 — CID 84761276

IUPAC3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde
SMILESC=CCn1nc(-c2ccc(OC)c(C(C)C)c2)cc1C=O
InChIInChI=1S/C17H20N2O2/c1-5-8-19-14(11-20)10-16(18-19)13-6-7-17(21-4)15(9-13)12(2)3/h5-7,9-12H,1,8H2,2-4H3
InChIKeyZOJYDJXOESUBND-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.68
Rot. Bonds6

About 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde

3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde (PubChem CID 84761276) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde
PubChem CID84761276
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde
SMILESC=CCn1nc(-c2ccc(OC)c(C(C)C)c2)cc1C=O
InChIInChI=1S/C17H20N2O2/c1-5-8-19-14(11-20)10-16(18-19)13-6-7-17(21-4)15(9-13)12(2)3/h5-7,9-12H,1,8H2,2-4H3
InChIKeyZOJYDJXOESUBND-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
6-(4-methoxy-3-propan-2-ylphenyl)pyridazine-3-carbaldehyde
CID 82299639
3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761406
6-(4-methoxy-3-propan-2-ylphenyl)pyrimidine-4-carbaldehyde
CID 116857718
5-(4-methoxy-3-propan-2-ylphenyl)-1H-pyrimidin-2-one
CID 82118050
3-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761434
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82361059
3-(4-methoxyphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 82300302
4-(4-methoxy-3-propan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde
CID 94699090
[5-(4-methoxy-3-propan-2-ylphenyl)-1-methylpyrazol-3-yl]methanamine
CID 82484172
4-(4-methoxy-3-propan-2-ylphenyl)-1H-pyrazole
CID 82113820

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde?
The IUPAC name of 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde (CID 84761276) is 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde is C=CCn1nc(-c2ccc(OC)c(C(C)C)c2)cc1C=O.
What is the InChIKey of 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde?
The InChIKey is ZOJYDJXOESUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-5-8-19-14(11-20)10-16(18-19)13-6-7-17(21-4)15(9-13)12(2)3/h5-7,9-12H,1,8H2,2-4H3.
What are the key properties of 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde?
3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde has a molecular weight of 284.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde is sourced from PubChem (CID 84761276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).