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

C25H32N4O4 — CID 46260944

IUPACethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C25H32N4O4/c1-4-33-23(31)20-14-21-22(30)28(15-18-10-8-9-17(2)13-18)25(3,16-29(21)27-20)24(32)26-19-11-6-5-7-12-19/h8-10,13-14,19H,4-7,11-12,15-16H2,1-3H3,(H,26,32)
InChIKeySFYYJUMXONAOOW-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.23
Rot. Bonds6

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

ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260944) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260944
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Nameethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C25H32N4O4/c1-4-33-23(31)20-14-21-22(30)28(15-18-10-8-9-17(2)13-18)25(3,16-29(21)27-20)24(32)26-19-11-6-5-7-12-19/h8-10,13-14,19H,4-7,11-12,15-16H2,1-3H3,(H,26,32)
InChIKeySFYYJUMXONAOOW-UHFFFAOYSA-N
XLogP3.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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 ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260944) is ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C2=O.
What is the InChIKey of ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is SFYYJUMXONAOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-4-33-23(31)20-14-21-22(30)28(15-18-10-8-9-17(2)13-18)25(3,16-29(21)27-20)24(32)26-19-11-6-5-7-12-19/h8-10,13-14,19H,4-7,11-12,15-16H2,1-3H3,(H,26,32).
What are the key properties of ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclohexylcarbamoyl)-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, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclohexylcarbamoyl)-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).