[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

C25H21N3O5S — CID 1291283

IUPAC[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C25H21N3O5S/c1-3-32-21-14-16(6-11-20(21)33-25(31)22-5-4-12-34-22)13-19-15(2)27-28(24(19)30)18-9-7-17(8-10-18)23(26)29/h4-14H,3H2,1-2H3,(H2,26,29)/b19-13+
InChIKeyRVHLEPMIMLZTGK-CPNJWEJPSA-N
MW475.53 g/mol
LogP4.27
Rot. Bonds7

About [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 1291283) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
PubChem CID1291283
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C25H21N3O5S/c1-3-32-21-14-16(6-11-20(21)33-25(31)22-5-4-12-34-22)13-19-15(2)27-28(24(19)30)18-9-7-17(8-10-18)23(26)29/h4-14H,3H2,1-2H3,(H2,26,29)/b19-13+
InChIKeyRVHLEPMIMLZTGK-CPNJWEJPSA-N
XLogP4.27
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.27
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'}

Analyze [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 5431474
[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 1007624
[4-[(Z)-[1-(4-carbamoylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 2201290
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1018628
[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750
[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 6154169
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (CID 1291283) is [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is CCOc1cc(/C=C2/C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The InChIKey is RVHLEPMIMLZTGK-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-3-32-21-14-16(6-11-20(21)33-25(31)22-5-4-12-34-22)13-19-15(2)27-28(24(19)30)18-9-7-17(8-10-18)23(26)29/h4-14H,3H2,1-2H3,(H2,26,29)/b19-13+.
What are the key properties of [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1291283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).