methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C45H51ClN8O9 — CID 143131053

IUPACmethyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1ccc(Cl)c(C3CCCC(NC(=O)C4(C)Cn5nc(C(=O)OC)cc5C(=O)N4c4ccc(OC)cc4)C3)c1)C2=O
InChIInChI=1S/C45H51ClN8O9/c1-44(24-51-36(22-34(49-51)40(57)62-4)38(55)53(44)29-14-17-31(61-3)18-15-29)43(60)48-28-13-9-10-26(20-28)32-21-30(16-19-33(32)46)54-39(56)37-23-35(41(58)63-5)50-52(37)25-45(54,2)42(59)47-27-11-7-6-8-12-27/h14-19,21-23,26-28H,6-13,20,24-25H2,1-5H3,(H,47,59)(H,48,60)
InChIKeySQRBHFOCRJPSPB-UHFFFAOYSA-N
MW883.40 g/mol
LogP5.44
Rot. Bonds10

About methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 143131053) has the molecular formula C45H51ClN8O9 and a molecular weight of 883.40 g/mol. Its IUPAC name is methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID143131053
Molecular FormulaC45H51ClN8O9
Molecular Weight883.40 g/mol
Exact Mass882.35
IUPAC Namemethyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1ccc(Cl)c(C3CCCC(NC(=O)C4(C)Cn5nc(C(=O)OC)cc5C(=O)N4c4ccc(OC)cc4)C3)c1)C2=O
InChIInChI=1S/C45H51ClN8O9/c1-44(24-51-36(22-34(49-51)40(57)62-4)38(55)53(44)29-14-17-31(61-3)18-15-29)43(60)48-28-13-9-10-26(20-28)32-21-30(16-19-33(32)46)54-39(56)37-23-35(41(58)63-5)50-52(37)25-45(54,2)42(59)47-27-11-7-6-8-12-27/h14-19,21-23,26-28H,6-13,20,24-25H2,1-5H3,(H,47,59)(H,48,60)
InChIKeySQRBHFOCRJPSPB-UHFFFAOYSA-N
XLogP5.44
TPSA196.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744627
methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 89384201
N-cyclohexyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-2-propan-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 71172126
2-tert-butyl-N-cyclooctyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522266
methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744765
methyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279175
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3,5-dimethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744934
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744952
methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744625
methyl (6S)-5-(3-methoxyphenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744665
methyl (6R)-5-(4-chloro-2-methylphenyl)-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744574
N-cyclooctyl-2-cyclopropyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522344

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 143131053) is methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1ccc(Cl)c(C3CCCC(NC(=O)C4(C)Cn5nc(C(=O)OC)cc5C(=O)N4c4ccc(OC)cc4)C3)c1)C2=O.
What is the InChIKey of methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is SQRBHFOCRJPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN8O9/c1-44(24-51-36(22-34(49-51)40(57)62-4)38(55)53(44)29-14-17-31(61-3)18-15-29)43(60)48-28-13-9-10-26(20-28)32-21-30(16-19-33(32)46)54-39(56)37-23-35(41(58)63-5)50-52(37)25-45(54,2)42(59)47-27-11-7-6-8-12-27/h14-19,21-23,26-28H,6-13,20,24-25H2,1-5H3,(H,47,59)(H,48,60).
What are the key properties of methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 883.40 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-chloro-3-[3-[[2-methoxycarbonyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carbonyl]amino]cyclohexyl]phenyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 143131053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).