4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C24H18N2O6S — CID 1311684

IUPAC4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H18N2O6S/c1-14-18(22(27)26(25-14)17-8-6-16(7-9-17)23(28)29)12-15-5-10-19(20(13-15)31-2)32-24(30)21-4-3-11-33-21/h3-13H,1-2H3,(H,28,29)
InChIKeyLAQIFBSAUCRPMK-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.48
Rot. Bonds6

About 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 1311684) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID1311684
Molecular FormulaC24H18N2O6S
Molecular Weight462.48 g/mol
Exact Mass462.09
IUPAC Name4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H18N2O6S/c1-14-18(22(27)26(25-14)17-8-6-16(7-9-17)23(28)29)12-15-5-10-19(20(13-15)31-2)32-24(30)21-4-3-11-33-21/h3-13H,1-2H3,(H,28,29)
InChIKeyLAQIFBSAUCRPMK-UHFFFAOYSA-N
XLogP4.48
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 1007624
[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 5431474
[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 1291283
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 1316026
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 1311684) is 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(C=C2C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is LAQIFBSAUCRPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-14-18(22(27)26(25-14)17-8-6-16(7-9-17)23(28)29)12-15-5-10-19(20(13-15)31-2)32-24(30)21-4-3-11-33-21/h3-13H,1-2H3,(H,28,29).
What are the key properties of 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 462.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1311684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).