azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

C17H18ClN3O2 — CID 130366758

IUPACazetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
SMILESCc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
InChIInChI=1S/C17H18ClN3O2/c1-11-10-12(18)4-5-13(11)14-15(16(22)20-6-2-7-20)19-21-8-3-9-23-17(14)21/h4-5,10H,2-3,6-9H2,1H3
InChIKeyBLUWLSQGJDRYLP-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.14
Rot. Bonds2

About azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (PubChem CID 130366758) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
PubChem CID130366758
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Nameazetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
SMILESCc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
InChIInChI=1S/C17H18ClN3O2/c1-11-10-12(18)4-5-13(11)14-15(16(22)20-6-2-7-20)19-21-8-3-9-23-17(14)21/h4-5,10H,2-3,6-9H2,1H3
InChIKeyBLUWLSQGJDRYLP-UHFFFAOYSA-N
XLogP3.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The IUPAC name of azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (CID 130366758) is azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The canonical SMILES for azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2.
What is the InChIKey of azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
The InChIKey is BLUWLSQGJDRYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-11-10-12(18)4-5-13(11)14-15(16(22)20-6-2-7-20)19-21-8-3-9-23-17(14)21/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?
azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone has a molecular weight of 331.80 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-(4-chloro-2-methylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is sourced from PubChem (CID 130366758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).