4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol

C17H16N2O4 — CID 2755549

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol
SMILESOC1NN(c2ccccc2)C(O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4/c20-16-13(8-11-6-7-14-15(9-11)23-10-22-14)17(21)19(18-16)12-4-2-1-3-5-12/h1-9,16-18,20-21H,10H2
InChIKeyKHEUSHUDNRYPMG-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.46
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol

4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol (PubChem CID 2755549) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol
PubChem CID2755549
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol
SMILESOC1NN(c2ccccc2)C(O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4/c20-16-13(8-11-6-7-14-15(9-11)23-10-22-14)17(21)19(18-16)12-4-2-1-3-5-12/h1-9,16-18,20-21H,10H2
InChIKeyKHEUSHUDNRYPMG-UHFFFAOYSA-N
XLogP1.46
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(3R)-3-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-phenyl-1,3-dihydropyrazole
CID 6996644
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-1H-naphthalen-1-ol
CID 20840675
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-1H-naphthalen-1-ol
CID 6447016
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-methylcyclohexan-1-ol
CID 20840673
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-ol
CID 6447014
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
CID 151428505
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol (CID 2755549) is 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol is OC1NN(c2ccccc2)C(O)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol?
The InChIKey is KHEUSHUDNRYPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-16-13(8-11-6-7-14-15(9-11)23-10-22-14)17(21)19(18-16)12-4-2-1-3-5-12/h1-9,16-18,20-21H,10H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol?
4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol has a molecular weight of 312.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol is sourced from PubChem (CID 2755549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).