(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone

C14H21BrN4O4S — CID 91959704

IUPAC(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1
InChIInChI=1S/C14H21BrN4O4S/c1-10(2)24(21,22)18-7-5-17(6-8-18)13(20)12-11(15)14-19(16-12)4-3-9-23-14/h10H,3-9H2,1-2H3
InChIKeyRVIBQIFGOFOSJY-UHFFFAOYSA-N
MW421.32 g/mol
LogP0.92
Rot. Bonds3

About (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone

(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 91959704) has the molecular formula C14H21BrN4O4S and a molecular weight of 421.32 g/mol. Its IUPAC name is (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID91959704
Molecular FormulaC14H21BrN4O4S
Molecular Weight421.32 g/mol
Exact Mass420.05
IUPAC Name(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1
InChIInChI=1S/C14H21BrN4O4S/c1-10(2)24(21,22)18-7-5-17(6-8-18)13(20)12-11(15)14-19(16-12)4-3-9-23-14/h10H,3-9H2,1-2H3
InChIKeyRVIBQIFGOFOSJY-UHFFFAOYSA-N
XLogP0.92
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
CID 91959711
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 91959735
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]methanone
CID 91959602
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-pyrrolidin-1-ylmethanone
CID 91959647
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 91959494
N,N,3-trimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959475
N,N-diethyl-4-propan-2-ylsulfonylpiperazine-1-carboxamide
CID 61356858
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91959549
azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
CID 130366734
5-methoxy-2-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)pyran-4-one
CID 127254562
3-chloro-N-propyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959618
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618

Frequently Asked Questions

What is the IUPAC name of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone (CID 91959704) is (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone is CC(C)S(=O)(=O)N1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1.
What is the InChIKey of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is RVIBQIFGOFOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O4S/c1-10(2)24(21,22)18-7-5-17(6-8-18)13(20)12-11(15)14-19(16-12)4-3-9-23-14/h10H,3-9H2,1-2H3.
What are the key properties of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone?
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 421.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 91959704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).