[2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

C24H22N2O4 — CID 3800306

IUPAC[2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1
InChIInChI=1S/C24H22N2O4/c1-15(27)26-23(18-8-11-19(29-3)12-9-18)14-22(25-26)21-13-10-17-6-4-5-7-20(17)24(21)30-16(2)28/h4-13,23H,14H2,1-3H3
InChIKeyWWTPVLDIWOLGIE-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.47
Rot. Bonds4

About [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

[2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (PubChem CID 3800306) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
PubChem CID3800306
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1
InChIInChI=1S/C24H22N2O4/c1-15(27)26-23(18-8-11-19(29-3)12-9-18)14-22(25-26)21-13-10-17-6-4-5-7-20(17)24(21)30-16(2)28/h4-13,23H,14H2,1-3H3
InChIKeyWWTPVLDIWOLGIE-UHFFFAOYSA-N
XLogP4.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The IUPAC name of [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (CID 3800306) is [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(C)=O)cc1.
What is the InChIKey of [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The InChIKey is WWTPVLDIWOLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15(27)26-23(18-8-11-19(29-3)12-9-18)14-22(25-26)21-13-10-17-6-4-5-7-20(17)24(21)30-16(2)28/h4-13,23H,14H2,1-3H3.
What are the key properties of [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
[2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate has a molecular weight of 402.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 3800306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).