2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C22H25ClF2N4O2 — CID 160903423

IUPAC2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)(CC(=O)N1CCn2nc(-c3cccc(Cl)c3)c(C(N)=O)c2C1)C1CC(F)(F)C1
InChIInChI=1S/C22H25ClF2N4O2/c1-21(2,14-9-22(24,25)10-14)11-17(30)28-6-7-29-16(12-28)18(20(26)31)19(27-29)13-4-3-5-15(23)8-13/h3-5,8,14H,6-7,9-12H2,1-2H3,(H2,26,31)
InChIKeySPUSNUFNTAROIU-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.11
Rot. Bonds5

About 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 160903423) has the molecular formula C22H25ClF2N4O2 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID160903423
Molecular FormulaC22H25ClF2N4O2
Molecular Weight450.92 g/mol
Exact Mass450.16
IUPAC Name2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)(CC(=O)N1CCn2nc(-c3cccc(Cl)c3)c(C(N)=O)c2C1)C1CC(F)(F)C1
InChIInChI=1S/C22H25ClF2N4O2/c1-21(2,14-9-22(24,25)10-14)11-17(30)28-6-7-29-16(12-28)18(20(26)31)19(27-29)13-4-3-5-15(23)8-13/h3-5,8,14H,6-7,9-12H2,1-2H3,(H2,26,31)
InChIKeySPUSNUFNTAROIU-UHFFFAOYSA-N
XLogP4.11
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 160903423) is 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is CC(C)(CC(=O)N1CCn2nc(-c3cccc(Cl)c3)c(C(N)=O)c2C1)C1CC(F)(F)C1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is SPUSNUFNTAROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O2/c1-21(2,14-9-22(24,25)10-14)11-17(30)28-6-7-29-16(12-28)18(20(26)31)19(27-29)13-4-3-5-15(23)8-13/h3-5,8,14H,6-7,9-12H2,1-2H3,(H2,26,31).
What are the key properties of 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 450.92 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 160903423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).