trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate

C33H27N7O8S2 — CID 10794930

IUPACtrimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate
SMILESCOC(=O)C1=C(Nc2c(C#N)c(SC)nn2-c2ccccc2)C(=O)N2c3c(c(SC)nn3-c3ccccc3)C(=O)C(C(=O)OC)C12C(=O)OC
InChIInChI=1S/C33H27N7O8S2/c1-46-30(43)21-23(35-25-19(16-34)26(49-4)36-39(25)17-12-8-6-9-13-17)29(42)38-28-20(27(50-5)37-40(28)18-14-10-7-11-15-18)24(41)22(31(44)47-2)33(21,38)32(45)48-3/h6-15,22,35H,1-5H3
InChIKeyPOOFKBKNGIFUJP-UHFFFAOYSA-N
MW713.75 g/mol
LogP3.16
Rot. Bonds9

About trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate

trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate (PubChem CID 10794930) has the molecular formula C33H27N7O8S2 and a molecular weight of 713.75 g/mol. Its IUPAC name is trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate
PubChem CID10794930
Molecular FormulaC33H27N7O8S2
Molecular Weight713.75 g/mol
Exact Mass713.14
IUPAC Nametrimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate
SMILESCOC(=O)C1=C(Nc2c(C#N)c(SC)nn2-c2ccccc2)C(=O)N2c3c(c(SC)nn3-c3ccccc3)C(=O)C(C(=O)OC)C12C(=O)OC
InChIInChI=1S/C33H27N7O8S2/c1-46-30(43)21-23(35-25-19(16-34)26(49-4)36-39(25)17-12-8-6-9-13-17)29(42)38-28-20(27(50-5)37-40(28)18-14-10-7-11-15-18)24(41)22(31(44)47-2)33(21,38)32(45)48-3/h6-15,22,35H,1-5H3
InChIKeyPOOFKBKNGIFUJP-UHFFFAOYSA-N
XLogP3.16
TPSA187.74 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate with MolForge

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Related Compounds

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide
CID 18557304
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-methylsulfanyl-4-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5,6-dicarboxylate
CID 135832618
dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate
CID 102480999
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
CID 11163130
3-methylsulfanyl-1,4,5-triphenylpyrazole
CID 11551885
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23258215
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate
CID 108798676
3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide
CID 155028372
1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
CID 102591056

Frequently Asked Questions

What is the IUPAC name of trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate?
The IUPAC name of trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate (CID 10794930) is trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate.
What is the SMILES notation for trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate?
The canonical SMILES for trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate is COC(=O)C1=C(Nc2c(C#N)c(SC)nn2-c2ccccc2)C(=O)N2c3c(c(SC)nn3-c3ccccc3)C(=O)C(C(=O)OC)C12C(=O)OC.
What is the InChIKey of trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate?
The InChIKey is POOFKBKNGIFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O8S2/c1-46-30(43)21-23(35-25-19(16-34)26(49-4)36-39(25)17-12-8-6-9-13-17)29(42)38-28-20(27(50-5)37-40(28)18-14-10-7-11-15-18)24(41)22(31(44)47-2)33(21,38)32(45)48-3/h6-15,22,35H,1-5H3.
What are the key properties of trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate?
trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate has a molecular weight of 713.75 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate is sourced from PubChem (CID 10794930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).