1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole

C25H22N2O2 — CID 164518980

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
SMILESCCc1c(-c2ccccc2)nn(Cc2ccc3c(c2)OCO3)c1-c1ccccc1
InChIInChI=1S/C25H22N2O2/c1-2-21-24(19-9-5-3-6-10-19)26-27(25(21)20-11-7-4-8-12-20)16-18-13-14-22-23(15-18)29-17-28-22/h3-15H,2,16-17H2,1H3
InChIKeyUEMAMXLKYSQEDA-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.56
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole

1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole (PubChem CID 164518980) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
PubChem CID164518980
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
SMILESCCc1c(-c2ccccc2)nn(Cc2ccc3c(c2)OCO3)c1-c1ccccc1
InChIInChI=1S/C25H22N2O2/c1-2-21-24(19-9-5-3-6-10-19)26-27(25(21)20-11-7-4-8-12-20)16-18-13-14-22-23(15-18)29-17-28-22/h3-15H,2,16-17H2,1H3
InChIKeyUEMAMXLKYSQEDA-UHFFFAOYSA-N
XLogP5.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
4-ethyl-1-methyl-3,5-diphenylpyrazole
CID 21441230
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 18437484
1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine
CID 124811710
1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid
CID 54486896
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 18437477
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
CID 53316759
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419
4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 27908764
(1R)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethanamine
CID 58818079
methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate
CID 19587299
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole (CID 164518980) is 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole is CCc1c(-c2ccccc2)nn(Cc2ccc3c(c2)OCO3)c1-c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole?
The InChIKey is UEMAMXLKYSQEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-2-21-24(19-9-5-3-6-10-19)26-27(25(21)20-11-7-4-8-12-20)16-18-13-14-22-23(15-18)29-17-28-22/h3-15H,2,16-17H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole?
1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole has a molecular weight of 382.46 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole is sourced from PubChem (CID 164518980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).