2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C18H25N7 — CID 126893918

IUPAC2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESc1cnc(N2CCN(C3CN(Cc4cc5n(n4)CCC5)C3)CC2)nc1
InChIInChI=1S/C18H25N7/c1-3-16-11-15(21-25(16)6-1)12-22-13-17(14-22)23-7-9-24(10-8-23)18-19-4-2-5-20-18/h2,4-5,11,17H,1,3,6-10,12-14H2
InChIKeyHMFPXHCKWHVIEQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP0.63
Rot. Bonds4

About 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 126893918) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID126893918
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESc1cnc(N2CCN(C3CN(Cc4cc5n(n4)CCC5)C3)CC2)nc1
InChIInChI=1S/C18H25N7/c1-3-16-11-15(21-25(16)6-1)12-22-13-17(14-22)23-7-9-24(10-8-23)18-19-4-2-5-20-18/h2,4-5,11,17H,1,3,6-10,12-14H2
InChIKeyHMFPXHCKWHVIEQ-UHFFFAOYSA-N
XLogP0.63
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole with MolForge

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Related Compounds

2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126893915
4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,3-oxazole
CID 126893977
2-cyclopropyl-4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]pyrimidine
CID 126893944
2-cyclopropyl-4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,3-thiazole
CID 126893855
1-methyl-4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]pyrimidin-2-one
CID 126893933
1-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]cyclopentan-1-ol
CID 126894080
4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
CID 126893849
5-methyl-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126893851
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126893848
1-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899394
3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine
CID 126893920
4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethanamine
CID 53397595

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 126893918) is 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is c1cnc(N2CCN(C3CN(Cc4cc5n(n4)CCC5)C3)CC2)nc1.
What is the InChIKey of 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is HMFPXHCKWHVIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-3-16-11-15(21-25(16)6-1)12-22-13-17(14-22)23-7-9-24(10-8-23)18-19-4-2-5-20-18/h2,4-5,11,17H,1,3,6-10,12-14H2.
What are the key properties of 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 339.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 126893918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).