methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C23H27ClN4O4 — CID 92744625

IUPACmethyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1cccc(Cl)c1C)C2=O
InChIInChI=1S/C23H27ClN4O4/c1-14-16(24)10-7-11-18(14)28-20(29)19-12-17(21(30)32-3)26-27(19)13-23(28,2)22(31)25-15-8-5-4-6-9-15/h7,10-12,15H,4-6,8-9,13H2,1-3H3,(H,25,31)/t23-/m0/s1
InChIKeySBAVCIADAOEPAR-QHCPKHFHSA-N
MW458.95 g/mol
LogP3.50
Rot. Bonds4

About methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744625) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID92744625
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Namemethyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1cccc(Cl)c1C)C2=O
InChIInChI=1S/C23H27ClN4O4/c1-14-16(24)10-7-11-18(14)28-20(29)19-12-17(21(30)32-3)26-27(19)13-23(28,2)22(31)25-15-8-5-4-6-9-15/h7,10-12,15H,4-6,8-9,13H2,1-3H3,(H,25,31)/t23-/m0/s1
InChIKeySBAVCIADAOEPAR-QHCPKHFHSA-N
XLogP3.50
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744612
methyl (6R)-5-(4-chloro-2-methylphenyl)-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744574
methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744630
ethyl 6-(cyclooctylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919511
ethyl 6-(cycloheptylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279205
methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744627
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)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744966
ethyl 6-(cyclohexylcarbamoyl)-5-(2-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758778
ethyl (6R)-6-(cyclopentylcarbamoyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745026
methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 89384201

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744625) is methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1cccc(Cl)c1C)C2=O.
What is the InChIKey of methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is SBAVCIADAOEPAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-14-16(24)10-7-11-18(14)28-20(29)19-12-17(21(30)32-3)26-27(19)13-23(28,2)22(31)25-15-8-5-4-6-9-15/h7,10-12,15H,4-6,8-9,13H2,1-3H3,(H,25,31)/t23-/m0/s1.
What are the key properties of methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).