ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C18H19N7O3S — CID 139235950

IUPACethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2c(N)n[nH]c2N)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C18H19N7O3S/c1-3-28-18(27)11-9(2)13(16(26)21-10-7-5-4-6-8-10)29-17(11)25-22-12-14(19)23-24-15(12)20/h4-8H,3H2,1-2H3,(H,21,26)(H5,19,20,23,24)/b25-22+
InChIKeyMCMFALIGUPEXRN-YYDJUVGSSA-N
MW413.46 g/mol
LogP3.79
Rot. Bonds6

About ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 139235950) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID139235950
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Nameethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2c(N)n[nH]c2N)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C18H19N7O3S/c1-3-28-18(27)11-9(2)13(16(26)21-10-7-5-4-6-8-10)29-17(11)25-22-12-14(19)23-24-15(12)20/h4-8H,3H2,1-2H3,(H,21,26)(H5,19,20,23,24)/b25-22+
InChIKeyMCMFALIGUPEXRN-YYDJUVGSSA-N
XLogP3.79
TPSA160.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(E)-diethyl 5-(2-(5-imino-3-methyl-1-phenyl-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-3-methylthiophene-2,4-dicarboxylate
CID 4643113
Ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235953
5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-(hydrazinecarbonyl)-3-methyl-N-phenylthiophene-2-carboxamide
CID 139235951
Propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19472343
Ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19472349
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24429123
ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 64526093
ethyl 4-methyl-5-(phenylcarbamoyl)-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110502674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 139235950) is ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(/N=N/c2c(N)n[nH]c2N)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is MCMFALIGUPEXRN-YYDJUVGSSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-3-28-18(27)11-9(2)13(16(26)21-10-7-5-4-6-8-10)29-17(11)25-22-12-14(19)23-24-15(12)20/h4-8H,3H2,1-2H3,(H,21,26)(H5,19,20,23,24)/b25-22+.
What are the key properties of ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 139235950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).