5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one

C14H18N2O2 — CID 75359306

IUPAC5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one
SMILESCCCCC1=NN(c2ccc(OC)cc2)C(=O)C1
InChIInChI=1S/C14H18N2O2/c1-3-4-5-11-10-14(17)16(15-11)12-6-8-13(18-2)9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyACMSNYVJLSHBEO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.98
Rot. Bonds5

About 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one

5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one (PubChem CID 75359306) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one
PubChem CID75359306
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one
SMILESCCCCC1=NN(c2ccc(OC)cc2)C(=O)C1
InChIInChI=1S/C14H18N2O2/c1-3-4-5-11-10-14(17)16(15-11)12-6-8-13(18-2)9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyACMSNYVJLSHBEO-UHFFFAOYSA-N
XLogP2.98
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one (CID 75359306) is 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one is CCCCC1=NN(c2ccc(OC)cc2)C(=O)C1.
What is the InChIKey of 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one?
The InChIKey is ACMSNYVJLSHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-5-11-10-14(17)16(15-11)12-6-8-13(18-2)9-7-12/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one?
5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one has a molecular weight of 246.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 75359306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).