N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C25H21N3O4 — CID 35325715

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C25H21N3O4/c29-25(26-15-18-6-11-23-24(14-18)32-17-31-23)22-12-13-28(27-22)16-30-21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-14H,15-17H2,(H,26,29)
InChIKeyOWWGYWDXGVKDKW-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.25
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 35325715) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID35325715
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C25H21N3O4/c29-25(26-15-18-6-11-23-24(14-18)32-17-31-23)22-12-13-28(27-22)16-30-21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-14H,15-17H2,(H,26,29)
InChIKeyOWWGYWDXGVKDKW-UHFFFAOYSA-N
XLogP4.25
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 35325421
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325897
N-[2-(4-hydroxyphenyl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325440
N-[(1-methylpyrazol-4-yl)methyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 4776957
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42865772
N-(3-morpholin-4-ylpropyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273397
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
N-(1,3-benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256671
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
N-(1,3-benzodioxol-5-ylmethyl)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211009
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273335

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 35325715) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is OWWGYWDXGVKDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-25(26-15-18-6-11-23-24(14-18)32-17-31-23)22-12-13-28(27-22)16-30-21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-14H,15-17H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 35325715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).