[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C27H26N2O7 — CID 118736819

IUPAC[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C27H26N2O7/c1-31-19-8-5-16(6-9-19)20-14-21(17-7-10-22-23(11-17)36-15-35-22)29(28-20)27(30)18-12-24(32-2)26(34-4)25(13-18)33-3/h5-13,21H,14-15H2,1-4H3
InChIKeyFCECSHNJMKRLTB-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.44
Rot. Bonds7

About [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118736819) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118736819
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C27H26N2O7/c1-31-19-8-5-16(6-9-19)20-14-21(17-7-10-22-23(11-17)36-15-35-22)29(28-20)27(30)18-12-24(32-2)26(34-4)25(13-18)33-3/h5-13,21H,14-15H2,1-4H3
InChIKeyFCECSHNJMKRLTB-UHFFFAOYSA-N
XLogP4.44
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118736819) is [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FCECSHNJMKRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-31-19-8-5-16(6-9-19)20-14-21(17-7-10-22-23(11-17)36-15-35-22)29(28-20)27(30)18-12-24(32-2)26(34-4)25(13-18)33-3/h5-13,21H,14-15H2,1-4H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 490.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118736819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).