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

C25H21N3O5S — CID 1291284

IUPAC[4-[(Z)-[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-UYRXBGFRSA-N
MW475.53 g/mol
LogP4.27
Rot. Bonds7

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

[4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 1291284) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
PubChem CID1291284
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[4-[(Z)-[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-UYRXBGFRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (CID 1291284) is [4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-[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-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The InChIKey is RVHLEPMIMLZTGK-UYRXBGFRSA-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-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
[4-[(Z)-[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-[(Z)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1291284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).