4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one

C25H22N2O4 — CID 15340613

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1cccc(Cn2[nH]c(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIInChI=1S/C25H22N2O4/c1-29-20-9-5-6-18(12-20)15-27-25(28)21(24(26-27)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)31-16-30-22/h2-12,14,26H,13,15-16H2,1H3
InChIKeyYRCSLDAUOOSNQS-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.22
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one

4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 15340613) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID15340613
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1cccc(Cn2[nH]c(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1
InChIInChI=1S/C25H22N2O4/c1-29-20-9-5-6-18(12-20)15-27-25(28)21(24(26-27)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)31-16-30-22/h2-12,14,26H,13,15-16H2,1H3
InChIKeyYRCSLDAUOOSNQS-UHFFFAOYSA-N
XLogP4.22
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one (CID 15340613) is 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one is COc1cccc(Cn2[nH]c(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is YRCSLDAUOOSNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-29-20-9-5-6-18(12-20)15-27-25(28)21(24(26-27)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)31-16-30-22/h2-12,14,26H,13,15-16H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 414.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 15340613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).