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

C13H19BrN4O2 — CID 91959735

IUPAC(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1
InChIInChI=1S/C13H19BrN4O2/c1-2-16-5-7-17(8-6-16)12(19)11-10(14)13-18(15-11)4-3-9-20-13/h2-9H2,1H3
InChIKeyNKLJKACDNSTUKM-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.21
Rot. Bonds2

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

(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 91959735) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID91959735
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2nn3c(c2Br)OCCC3)CC1
InChIInChI=1S/C13H19BrN4O2/c1-2-16-5-7-17(8-6-16)12(19)11-10(14)13-18(15-11)4-3-9-20-13/h2-9H2,1H3
InChIKeyNKLJKACDNSTUKM-UHFFFAOYSA-N
XLogP1.21
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 91959704
(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-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959655
(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-pyrrolidin-1-ylmethanone
CID 91959647
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 91959385
(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-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-morpholin-4-ylmethanone
CID 176704421
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 91959494
4-(4-ethylpiperazine-1-carbonyl)-1-methylpyrazole-3-carboxylic acid
CID 19624067
N,N,3-trimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959475
ethyl 1-(3-chloro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)piperidine-3-carboxylate
CID 91959659
3-(propoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 151502970

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-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone (CID 91959735) is (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-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-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(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-ethylpiperazin-1-yl)methanone?
The InChIKey is NKLJKACDNSTUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-2-16-5-7-17(8-6-16)12(19)11-10(14)13-18(15-11)4-3-9-20-13/h2-9H2,1H3.
What are the key properties of (3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone?
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 343.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 91959735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).