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

C25H31FN4O4 — CID 46260938

IUPACethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1ccc(C)c(F)c1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-4-34-23(32)20-14-21-22(31)30(18-12-11-16(2)19(26)13-18)25(3,15-29(21)28-20)24(33)27-17-9-7-5-6-8-10-17/h11-14,17H,4-10,15H2,1-3H3,(H,27,33)
InChIKeyKJOMDYMRYQDNKE-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.77
Rot. Bonds5

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

ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260938) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260938
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nameethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1ccc(C)c(F)c1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-4-34-23(32)20-14-21-22(31)30(18-12-11-16(2)19(26)13-18)25(3,15-29(21)28-20)24(33)27-17-9-7-5-6-8-10-17/h11-14,17H,4-10,15H2,1-3H3,(H,27,33)
InChIKeyKJOMDYMRYQDNKE-UHFFFAOYSA-N
XLogP3.77
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
US11072607, Example #5
CID 134607442
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
CID 14879869
Ethyl 6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260942
Ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260946
Ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260950
Ethyl 5-(4-fluorophenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260959
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260938) is ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1ccc(C)c(F)c1)C2=O.
What is the InChIKey of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is KJOMDYMRYQDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-4-34-23(32)20-14-21-22(31)30(18-12-11-16(2)19(26)13-18)25(3,15-29(21)28-20)24(33)27-17-9-7-5-6-8-10-17/h11-14,17H,4-10,15H2,1-3H3,(H,27,33).
What are the key properties of ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.77, 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-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).