methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate

C21H25FN6O4 — CID 118061917

IUPACmethyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1
InChIInChI=1S/C21H25FN6O4/c1-32-21(31)26-7-5-15(6-8-26)24-20(30)27-9-10-28-16(12-27)17(19(23)29)18(25-28)13-3-2-4-14(22)11-13/h2-4,11,15H,5-10,12H2,1H3,(H2,23,29)(H,24,30)
InChIKeyWABIYUGKAOAQSC-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.54
Rot. Bonds3

About methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate

methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 118061917) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID118061917
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Namemethyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1
InChIInChI=1S/C21H25FN6O4/c1-32-21(31)26-7-5-15(6-8-26)24-20(30)27-9-10-28-16(12-27)17(19(23)29)18(25-28)13-3-2-4-14(22)11-13/h2-4,11,15H,5-10,12H2,1H3,(H2,23,29)(H,24,30)
InChIKeyWABIYUGKAOAQSC-UHFFFAOYSA-N
XLogP1.54
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate (CID 118061917) is methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1.
What is the InChIKey of methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WABIYUGKAOAQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-32-21(31)26-7-5-15(6-8-26)24-20(30)27-9-10-28-16(12-27)17(19(23)29)18(25-28)13-3-2-4-14(22)11-13/h2-4,11,15H,5-10,12H2,1H3,(H2,23,29)(H,24,30).
What are the key properties of methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?
methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118061917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).