3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid

C19H17N3O3 — CID 4621387

IUPAC3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C)cc2)c(=O)c1=CNc1cccc(C(=O)O)c1
InChIInChI=1S/C19H17N3O3/c1-12-6-8-16(9-7-12)22-18(23)17(13(2)21-22)11-20-15-5-3-4-14(10-15)19(24)25/h3-11,20-21H,2H2,1H3,(H,24,25)
InChIKeyDPIUSFIARDBQJA-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.43
Rot. Bonds4

About 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid

3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid (PubChem CID 4621387) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
PubChem CID4621387
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C)cc2)c(=O)c1=CNc1cccc(C(=O)O)c1
InChIInChI=1S/C19H17N3O3/c1-12-6-8-16(9-7-12)22-18(23)17(13(2)21-22)11-20-15-5-3-4-14(10-15)19(24)25/h3-11,20-21H,2H2,1H3,(H,24,25)
InChIKeyDPIUSFIARDBQJA-UHFFFAOYSA-N
XLogP1.43
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]benzohydrazide
CID 3456648
4-[(3-methoxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 5189857
4-[[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methylamino]-N,N-dimethylbenzamide
CID 4749633
4-[(2,6-dimethylanilino)methylidene]-2-(3,4-dimethylphenyl)-5-methylidenepyrazolidin-3-one
CID 3577253
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
(4Z)-4-[(2-hydroxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2253149
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
CID 5190129
5-methylidene-4-[[(2-methylquinolin-8-yl)amino]methylidene]-2-phenylpyrazolidin-3-one
CID 5190133
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
3-[(4Z)-4-[(3-ethoxy-4-hydroxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2163849
4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2173454

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid?
The IUPAC name of 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid (CID 4621387) is 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid is C=c1[nH]n(-c2ccc(C)cc2)c(=O)c1=CNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid?
The InChIKey is DPIUSFIARDBQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-6-8-16(9-7-12)22-18(23)17(13(2)21-22)11-20-15-5-3-4-14(10-15)19(24)25/h3-11,20-21H,2H2,1H3,(H,24,25).
What are the key properties of 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid?
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid is sourced from PubChem (CID 4621387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).