4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

C26H22N2O5 — CID 10252787

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1
InChIInChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30)
InChIKeyFNTQOHODKUIKDA-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.62
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (PubChem CID 10252787) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
PubChem CID10252787
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1
InChIInChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30)
InChIKeyFNTQOHODKUIKDA-UHFFFAOYSA-N
XLogP4.62
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (CID 10252787) is 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is COc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is FNTQOHODKUIKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 10252787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).