5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C18H21ClFN5O2 — CID 118071186

IUPAC5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1
InChIInChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27)
InChIKeyPJIBAKKGFKDBLW-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.77
Rot. Bonds2

About 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118071186) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118071186
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1
InChIInChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27)
InChIKeyPJIBAKKGFKDBLW-UHFFFAOYSA-N
XLogP2.77
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118071186) is 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1.
What is the InChIKey of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is PJIBAKKGFKDBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27).
What are the key properties of 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 393.85 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118071186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).