N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C25H21N3O3 — CID 9140790

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O3/c1-27(25(29)19-12-13-22-23(14-19)31-17-30-22)15-20-16-28(21-10-6-3-7-11-21)26-24(20)18-8-4-2-5-9-18/h2-14,16H,15,17H2,1H3
InChIKeyVTWRXZRYHVDPMW-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.54
Rot. Bonds5

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 9140790) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID9140790
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O3/c1-27(25(29)19-12-13-22-23(14-19)31-17-30-22)15-20-16-28(21-10-6-3-7-11-21)26-24(20)18-8-4-2-5-9-18/h2-14,16H,15,17H2,1H3
InChIKeyVTWRXZRYHVDPMW-UHFFFAOYSA-N
XLogP4.54
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 9140790) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is VTWRXZRYHVDPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-27(25(29)19-12-13-22-23(14-19)31-17-30-22)15-20-16-28(21-10-6-3-7-11-21)26-24(20)18-8-4-2-5-9-18/h2-14,16H,15,17H2,1H3.
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9140790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).