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

C17H18ClFN6O2 — CID 118061400

IUPAC3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(=O)NC3CNC3)c2C1
InChIInChI=1S/C17H18ClFN6O2/c18-11-5-9(1-2-12(11)19)15-14(16(26)22-10-6-21-7-10)13-8-24(17(20)27)3-4-25(13)23-15/h1-2,5,10,21H,3-4,6-8H2,(H2,20,27)(H,22,26)
InChIKeyQOFGBWKCTUPGJN-UHFFFAOYSA-N
MW392.82 g/mol
LogP0.94
Rot. Bonds3

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

3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061400) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061400
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(=O)NC3CNC3)c2C1
InChIInChI=1S/C17H18ClFN6O2/c18-11-5-9(1-2-12(11)19)15-14(16(26)22-10-6-21-7-10)13-8-24(17(20)27)3-4-25(13)23-15/h1-2,5,10,21H,3-4,6-8H2,(H2,20,27)(H,22,26)
InChIKeyQOFGBWKCTUPGJN-UHFFFAOYSA-N
XLogP0.94
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061400) is 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(=O)NC3CNC3)c2C1.
What is the InChIKey of 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is QOFGBWKCTUPGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c18-11-5-9(1-2-12(11)19)15-14(16(26)22-10-6-21-7-10)13-8-24(17(20)27)3-4-25(13)23-15/h1-2,5,10,21H,3-4,6-8H2,(H2,20,27)(H,22,26).
What are the key properties of 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 392.82 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).