3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde

C16H18N2O2 — CID 100967240

IUPAC3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde
SMILESC=CCCc1nn(C)c(OCc2ccccc2)c1C=O
InChIInChI=1S/C16H18N2O2/c1-3-4-10-15-14(11-19)16(18(2)17-15)20-12-13-8-6-5-7-9-13/h3,5-9,11H,1,4,10,12H2,2H3
InChIKeyFVZNMQQPWGWPPD-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.93
Rot. Bonds7

About 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde

3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde (PubChem CID 100967240) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde
PubChem CID100967240
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde
SMILESC=CCCc1nn(C)c(OCc2ccccc2)c1C=O
InChIInChI=1S/C16H18N2O2/c1-3-4-10-15-14(11-19)16(18(2)17-15)20-12-13-8-6-5-7-9-13/h3,5-9,11H,1,4,10,12H2,2H3
InChIKeyFVZNMQQPWGWPPD-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.93
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-methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 2329092
1,3-Dimethyl-5-phenoxy-1H-pyrazole-4-carbaldehyde
CID 7062179
Fenpyroximate M-8
CID 10876220
5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 2766865
5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 2766854
[5-(3-Diisopropylamino-2-hydroxy-propoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-phenyl-methanone
CID 10619362
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
CID 2782966
Ammonium, (2-((1-benzyl-4-carboxy-3-methylpyrazol-5-yl)oxy)ethyl)trimethyl-, iodide, ethyl ester
CID 29630
1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 43647221
3-Methyl-5-(4-methylphenoxy)-1-phenyl-1h-pyrazole-4-carbaldehyde
CID 20110145
3-Methyl-5-(3-methylphenoxy)-1-phenylpyrazole-4-carbaldehyde
CID 20110146
3-Methyl-5-(2-methylphenoxy)-1-phenylpyrazole-4-carbaldehyde
CID 20110147

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde?
The IUPAC name of 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde (CID 100967240) is 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde.
What is the SMILES notation for 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde?
The canonical SMILES for 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde is C=CCCc1nn(C)c(OCc2ccccc2)c1C=O.
What is the InChIKey of 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde?
The InChIKey is FVZNMQQPWGWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-4-10-15-14(11-19)16(18(2)17-15)20-12-13-8-6-5-7-9-13/h3,5-9,11H,1,4,10,12H2,2H3.
What are the key properties of 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde?
3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde has a molecular weight of 270.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-methyl-5-phenylmethoxypyrazole-4-carbaldehyde is sourced from PubChem (CID 100967240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).