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

C24H29FN4O4 — CID 50758942

IUPACethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1ccccc1F)C2=O
InChIInChI=1S/C24H29FN4O4/c1-3-33-22(31)19-13-20-21(30)28(14-16-9-7-8-12-18(16)25)24(2,15-29(20)27-19)23(32)26-17-10-5-4-6-11-17/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3,(H,26,32)
InChIKeyHPQVDCUYSANZGG-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758942) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758942
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Nameethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1ccccc1F)C2=O
InChIInChI=1S/C24H29FN4O4/c1-3-33-22(31)19-13-20-21(30)28(14-16-9-7-8-12-18(16)25)24(2,15-29(20)27-19)23(32)26-17-10-5-4-6-11-17/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3,(H,26,32)
InChIKeyHPQVDCUYSANZGG-UHFFFAOYSA-N
XLogP3.06
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758942) is ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1ccccc1F)C2=O.
What is the InChIKey of ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is HPQVDCUYSANZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-3-33-22(31)19-13-20-21(30)28(14-16-9-7-8-12-18(16)25)24(2,15-29(20)27-19)23(32)26-17-10-5-4-6-11-17/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3,(H,26,32).
What are the key properties of ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).