3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde

C14H16N2O2 — CID 61266299

IUPAC3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C14H16N2O2/c1-3-8-16-9-12(10-17)14(15-16)11-4-6-13(18-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyYJQFGKOUUXIRQI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.78
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde

3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 61266299) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
PubChem CID61266299
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C14H16N2O2/c1-3-8-16-9-12(10-17)14(15-16)11-4-6-13(18-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyYJQFGKOUUXIRQI-UHFFFAOYSA-N
XLogP2.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.78
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-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde (CID 61266299) is 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2ccc(OC)cc2)n1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is YJQFGKOUUXIRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-8-16-9-12(10-17)14(15-16)11-4-6-13(18-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61266299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).