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

C23H27ClN4O4 — CID 92744627

IUPACmethyl (6S)-5-(3-chloro-4-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(c1ccc(C)c(Cl)c1)C2=O
InChIInChI=1S/C23H27ClN4O4/c1-14-9-10-16(11-17(14)24)28-20(29)19-12-18(21(30)32-3)26-27(19)13-23(28,2)22(31)25-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,25,31)/t23-/m0/s1
InChIKeyHHATVNCJKAAHLZ-QHCPKHFHSA-N
MW458.95 g/mol
LogP3.50
Rot. Bonds4

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

methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744627) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID92744627
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Namemethyl (6S)-5-(3-chloro-4-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(c1ccc(C)c(Cl)c1)C2=O
InChIInChI=1S/C23H27ClN4O4/c1-14-9-10-16(11-17(14)24)28-20(29)19-12-18(21(30)32-3)26-27(19)13-23(28,2)22(31)25-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,25,31)/t23-/m0/s1
InChIKeyHHATVNCJKAAHLZ-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 (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744765
methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 89384201
methyl (6S)-5-(3-chloro-2-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744625
methyl (6R)-5-(4-chloro-2-methylphenyl)-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744574
methyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279175
methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744630
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734899
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
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744952
ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919516
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3,5-dimethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744934
methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744612

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744627) is methyl (6S)-5-(3-chloro-4-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-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl (6S)-5-(3-chloro-4-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(c1ccc(C)c(Cl)c1)C2=O.
What is the InChIKey of methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is HHATVNCJKAAHLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-14-9-10-16(11-17(14)24)28-20(29)19-12-18(21(30)32-3)26-27(19)13-23(28,2)22(31)25-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,25,31)/t23-/m0/s1.
What are the key properties of methyl (6S)-5-(3-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl (6S)-5-(3-chloro-4-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-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).