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

C25H32N4O4 — CID 46279184

IUPACmethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C25H32N4O4/c1-17-9-8-10-18(13-17)15-28-22(30)21-14-20(23(31)33-3)27-29(21)16-25(28,2)24(32)26-19-11-6-4-5-7-12-19/h8-10,13-14,19H,4-7,11-12,15-16H2,1-3H3,(H,26,32)
InChIKeyHOBRIDAILJHYBJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.23
Rot. Bonds5

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

methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279184) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279184
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Namemethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C25H32N4O4/c1-17-9-8-10-18(13-17)15-28-22(30)21-14-20(23(31)33-3)27-29(21)16-25(28,2)24(32)26-19-11-6-4-5-7-12-19/h8-10,13-14,19H,4-7,11-12,15-16H2,1-3H3,(H,26,32)
InChIKeyHOBRIDAILJHYBJ-UHFFFAOYSA-N
XLogP3.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279184) is methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1cccc(C)c1)C2=O.
What is the InChIKey of methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is HOBRIDAILJHYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-17-9-8-10-18(13-17)15-28-22(30)21-14-20(23(31)33-3)27-29(21)16-25(28,2)24(32)26-19-11-6-4-5-7-12-19/h8-10,13-14,19H,4-7,11-12,15-16H2,1-3H3,(H,26,32).
What are the key properties of methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).