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

C24H29FN4O4 — CID 46279208

IUPACethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C24H29FN4O4/c1-3-33-22(31)19-14-20-21(30)29(18-12-8-9-16(25)13-18)24(2,15-28(20)27-19)23(32)26-17-10-6-4-5-7-11-17/h8-9,12-14,17H,3-7,10-11,15H2,1-2H3,(H,26,32)
InChIKeyBURUHQJRQGXMPE-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279208) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279208
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Nameethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C24H29FN4O4/c1-3-33-22(31)19-14-20-21(30)29(18-12-8-9-16(25)13-18)24(2,15-28(20)27-19)23(32)26-17-10-6-4-5-7-11-17/h8-9,12-14,17H,3-7,10-11,15H2,1-2H3,(H,26,32)
InChIKeyBURUHQJRQGXMPE-UHFFFAOYSA-N
XLogP3.46
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279208) is ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1cccc(F)c1)C2=O.
What is the InChIKey of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is BURUHQJRQGXMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-3-33-22(31)19-14-20-21(30)29(18-12-8-9-16(25)13-18)24(2,15-28(20)27-19)23(32)26-17-10-6-4-5-7-11-17/h8-9,12-14,17H,3-7,10-11,15H2,1-2H3,(H,26,32).
What are the key properties of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).