5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

C13H14N2O2 — CID 71565110

IUPAC5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCc1cc(-c2[nH]ncc2C=O)ccc1OC
InChIInChI=1S/C13H14N2O2/c1-3-9-6-10(4-5-12(9)17-2)13-11(8-16)7-14-15-13/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyBCEHJRALJFCOLO-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.46
Rot. Bonds4

About 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 71565110) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID71565110
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCc1cc(-c2[nH]ncc2C=O)ccc1OC
InChIInChI=1S/C13H14N2O2/c1-3-9-6-10(4-5-12(9)17-2)13-11(8-16)7-14-15-13/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyBCEHJRALJFCOLO-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde (CID 71565110) is 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde is CCc1cc(-c2[nH]ncc2C=O)ccc1OC.
What is the InChIKey of 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is BCEHJRALJFCOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-9-6-10(4-5-12(9)17-2)13-11(8-16)7-14-15-13/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 230.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 71565110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).