3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

C16H20N2O2 — CID 61414817

IUPAC3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(CCC(C)C)cc2C=O)cc1
InChIInChI=1S/C16H20N2O2/c1-12(2)8-9-18-10-14(11-19)16(17-18)13-4-6-15(20-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3
InChIKeyLOPIIEHZSDKBQI-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.42
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (PubChem CID 61414817) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
PubChem CID61414817
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(CCC(C)C)cc2C=O)cc1
InChIInChI=1S/C16H20N2O2/c1-12(2)8-9-18-10-14(11-19)16(17-18)13-4-6-15(20-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3
InChIKeyLOPIIEHZSDKBQI-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.42
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 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (CID 61414817) is 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is COc1ccc(-c2nn(CCC(C)C)cc2C=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The InChIKey is LOPIIEHZSDKBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(2)8-9-18-10-14(11-19)16(17-18)13-4-6-15(20-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde has a molecular weight of 272.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61414817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).