methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate

C21H26N4O4S — CID 166330543

IUPACmethyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(=O)Nc2ccc(SC3CCCCC3)cc2C)nn1C
InChIInChI=1S/C21H26N4O4S/c1-13-11-15(30-14-7-5-4-6-8-14)9-10-16(13)22-19(26)20(27)23-18-12-17(21(28)29-3)25(2)24-18/h9-12,14H,4-8H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyQJVQBQOVDQMCBT-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate

methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate (PubChem CID 166330543) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate
PubChem CID166330543
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Namemethyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(=O)Nc2ccc(SC3CCCCC3)cc2C)nn1C
InChIInChI=1S/C21H26N4O4S/c1-13-11-15(30-14-7-5-4-6-8-14)9-10-16(13)22-19(26)20(27)23-18-12-17(21(28)29-3)25(2)24-18/h9-12,14H,4-8H2,1-3H3,(H,22,26)(H,23,24,27)
InChIKeyQJVQBQOVDQMCBT-UHFFFAOYSA-N
XLogP3.52
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-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

(2R)-N-(4-cyclohexylsulfanyl-2-methylphenyl)-2-methylsulfonylpropanamide
CID 52515319
(2R)-2-amino-N-(4-cyclohexylsulfanyl-2-methylphenyl)propanamide;hydrochloride
CID 119309258
1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea
CID 110911006
4-amino-N-(4-cyclohexylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561649
2-(4-cyano-2-methoxyphenoxy)-N-(4-cyclohexylsulfanyl-2-methylphenyl)acetamide
CID 60608438
2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide
CID 60608333
N-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 60608611
2-(2-aminoethyl)-N-(4-cyclohexylsulfanyl-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 120628160
ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate
CID 54181653
N-cyclohexyl-N'-(4-iodo-2-methylphenyl)oxamide
CID 47224422
methyl 1-methyl-3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]pyrazole-5-carboxylate
CID 166330492
2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
CID 170743979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate (CID 166330543) is methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(NC(=O)C(=O)Nc2ccc(SC3CCCCC3)cc2C)nn1C.
What is the InChIKey of methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate?
The InChIKey is QJVQBQOVDQMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13-11-15(30-14-7-5-4-6-8-14)9-10-16(13)22-19(26)20(27)23-18-12-17(21(28)29-3)25(2)24-18/h9-12,14H,4-8H2,1-3H3,(H,22,26)(H,23,24,27).
What are the key properties of methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate?
methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166330543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).