4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

C19H14N2O5 — CID 2173454

IUPAC4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O5/c1-11-15(8-12-2-7-16-17(9-12)26-10-25-16)18(22)21(20-11)14-5-3-13(4-6-14)19(23)24/h2-9,20H,1,10H2,(H,23,24)/b15-8+
InChIKeyHZZDQDAEEUQBMY-OVCLIPMQSA-N
MW350.33 g/mol
LogP0.83
Rot. Bonds3

About 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 2173454) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID2173454
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O5/c1-11-15(8-12-2-7-16-17(9-12)26-10-25-16)18(22)21(20-11)14-5-3-13(4-6-14)19(23)24/h2-9,20H,1,10H2,(H,23,24)/b15-8+
InChIKeyHZZDQDAEEUQBMY-OVCLIPMQSA-N
XLogP0.83
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
CID 2285293
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 91333823
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
2-[2-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl]acetate
CID 2341150
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2274533
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
CID 151428505
methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
CID 2296061
1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
CID 163971264
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 2173454) is 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is HZZDQDAEEUQBMY-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-11-15(8-12-2-7-16-17(9-12)26-10-25-16)18(22)21(20-11)14-5-3-13(4-6-14)19(23)24/h2-9,20H,1,10H2,(H,23,24)/b15-8+.
What are the key properties of 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 2173454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).