4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

C20H21N3O3S — CID 91333823

IUPAC4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc(N(CC)CC)s1
InChIInChI=1S/C20H21N3O3S/c1-4-22(5-2)18-11-10-16(27-18)12-17-13(3)21-23(19(17)24)15-8-6-14(7-9-15)20(25)26/h6-12,21H,3-5H2,1-2H3,(H,25,26)
InChIKeyXOHZPRHDDHAFPA-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.01
Rot. Bonds6

About 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 91333823) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID91333823
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc(N(CC)CC)s1
InChIInChI=1S/C20H21N3O3S/c1-4-22(5-2)18-11-10-16(27-18)12-17-13(3)21-23(19(17)24)15-8-6-14(7-9-15)20(25)26/h6-12,21H,3-5H2,1-2H3,(H,25,26)
InChIKeyXOHZPRHDDHAFPA-UHFFFAOYSA-N
XLogP2.01
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
CID 2296061
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
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-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 123759964
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
CID 2285293
4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid
CID 91203854
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
CID 4621387
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 91333823) is 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc(N(CC)CC)s1.
What is the InChIKey of 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is XOHZPRHDDHAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-22(5-2)18-11-10-16(27-18)12-17-13(3)21-23(19(17)24)15-8-6-14(7-9-15)20(25)26/h6-12,21H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 383.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 91333823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).