4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid

C25H27N3O3 — CID 91203854

IUPAC4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc2c(c1)C(C)(C)CC(C)N2C
InChIInChI=1S/C25H27N3O3/c1-15-14-25(3,4)21-13-17(6-11-22(21)27(15)5)12-20-16(2)26-28(23(20)29)19-9-7-18(8-10-19)24(30)31/h6-13,15,26H,2,14H2,1,3-5H3,(H,30,31)
InChIKeyWNABMRBXTRTMLZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.61
Rot. Bonds3

About 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid

4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid (PubChem CID 91203854) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid
PubChem CID91203854
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc2c(c1)C(C)(C)CC(C)N2C
InChIInChI=1S/C25H27N3O3/c1-15-14-25(3,4)21-13-17(6-11-22(21)27(15)5)12-20-16(2)26-28(23(20)29)19-9-7-18(8-10-19)24(30)31/h6-13,15,26H,2,14H2,1,3-5H3,(H,30,31)
InChIKeyWNABMRBXTRTMLZ-UHFFFAOYSA-N
XLogP2.61
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2173454
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
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-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2274533
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241

Frequently Asked Questions

What is the IUPAC name of 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid (CID 91203854) is 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc2c(c1)C(C)(C)CC(C)N2C.
What is the InChIKey of 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid?
The InChIKey is WNABMRBXTRTMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15-14-25(3,4)21-13-17(6-11-22(21)27(15)5)12-20-16(2)26-28(23(20)29)19-9-7-18(8-10-19)24(30)31/h6-13,15,26H,2,14H2,1,3-5H3,(H,30,31).
What are the key properties of 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid?
4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid has a molecular weight of 417.51 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 91203854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).