methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C23H27IN4O4 — CID 89384201

IUPACmethyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1ccc(CI)cc1)C2=O
InChIInChI=1S/C23H27IN4O4/c1-23(22(31)25-16-6-4-3-5-7-16)14-27-19(12-18(26-27)21(30)32-2)20(29)28(23)17-10-8-15(13-24)9-11-17/h8-12,16H,3-7,13-14H2,1-2H3,(H,25,31)
InChIKeyDSRMSFJMLZPUIU-UHFFFAOYSA-N
MW550.40 g/mol
LogP3.47
Rot. Bonds5

About methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 89384201) has the molecular formula C23H27IN4O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID89384201
Molecular FormulaC23H27IN4O4
Molecular Weight550.40 g/mol
Exact Mass550.11
IUPAC Namemethyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1ccc(CI)cc1)C2=O
InChIInChI=1S/C23H27IN4O4/c1-23(22(31)25-16-6-4-3-5-7-16)14-27-19(12-18(26-27)21(30)32-2)20(29)28(23)17-10-8-15(13-24)9-11-17/h8-12,16H,3-7,13-14H2,1-2H3,(H,25,31)
InChIKeyDSRMSFJMLZPUIU-UHFFFAOYSA-N
XLogP3.47
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate with MolForge

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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
ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 89338873
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-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279175
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
methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744630
ethyl 5-(4-acetamidophenyl)-6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279236
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
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
(6R)-2-tert-butyl-N-cyclooctyl-5-(4-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95063305

Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 89384201) is methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1ccc(CI)cc1)C2=O.
What is the InChIKey of methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is DSRMSFJMLZPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN4O4/c1-23(22(31)25-16-6-4-3-5-7-16)14-27-19(12-18(26-27)21(30)32-2)20(29)28(23)17-10-8-15(13-24)9-11-17/h8-12,16H,3-7,13-14H2,1-2H3,(H,25,31).
What are the key properties of methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 550.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclohexylcarbamoyl)-5-[4-(iodomethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 89384201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).