diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate

C21H23N5O4S — CID 4643113

IUPACdiethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/c2c(C)nn(-c3ccccc3)c2N)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N5O4S/c1-5-29-20(27)15-12(3)17(21(28)30-6-2)31-19(15)24-23-16-13(4)25-26(18(16)22)14-10-8-7-9-11-14/h7-11H,5-6,22H2,1-4H3/b24-23+
InChIKeyCMLVLDJBDIDRBV-WCWDXBQESA-N
MW441.51 g/mol
LogP4.90
Rot. Bonds7

About diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4643113) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4643113
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Namediethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N/c2c(C)nn(-c3ccccc3)c2N)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N5O4S/c1-5-29-20(27)15-12(3)17(21(28)30-6-2)31-19(15)24-23-16-13(4)25-26(18(16)22)14-10-8-7-9-11-14/h7-11H,5-6,22H2,1-4H3/b24-23+
InChIKeyCMLVLDJBDIDRBV-WCWDXBQESA-N
XLogP4.90
TPSA121.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-methyl-5-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiophene-2,4-dicarboxylate
CID 122190839
Ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2816733
ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235950
Ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235953
Methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate
CID 142949998
Ethyl 2-(5-amino-3-methyl-1-phenyl-1h-pyrazol-4-yl)-4-methylthiazole-5-carboxylate
CID 129855586
Methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate
CID 135065953
Dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19677171
Diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19677172
Dimethyl 5-[[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20171193
Diethyl 5-[[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20171194
Dimethyl 5-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 20172331

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate (CID 4643113) is diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(/N=N/c2c(C)nn(-c3ccccc3)c2N)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CMLVLDJBDIDRBV-WCWDXBQESA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-5-29-20(27)15-12(3)17(21(28)30-6-2)31-19(15)24-23-16-13(4)25-26(18(16)22)14-10-8-7-9-11-14/h7-11H,5-6,22H2,1-4H3/b24-23+.
What are the key properties of diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 441.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).