[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C12H15BrN6O6 — CID 158128591

IUPAC[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESO=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc2n(n1)CCOC2
InChIInChI=1S/C6H8BrN3O3.C6H7N3O3/c7-1-2-9-5(4-11)3-6(8-9)10(12)13;10-9(11)6-3-5-4-12-2-1-8(5)7-6/h3,11H,1-2,4H2;3H,1-2,4H2
InChIKeyFSMJFBRBXQRVJO-UHFFFAOYSA-N
MW419.19 g/mol
LogP1.00
Rot. Bonds5

About [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 158128591) has the molecular formula C12H15BrN6O6 and a molecular weight of 419.19 g/mol. Its IUPAC name is [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID158128591
Molecular FormulaC12H15BrN6O6
Molecular Weight419.19 g/mol
Exact Mass418.02
IUPAC Name[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESO=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc2n(n1)CCOC2
InChIInChI=1S/C6H8BrN3O3.C6H7N3O3/c7-1-2-9-5(4-11)3-6(8-9)10(12)13;10-9(11)6-3-5-4-12-2-1-8(5)7-6/h3,11H,1-2,4H2;3H,1-2,4H2
InChIKeyFSMJFBRBXQRVJO-UHFFFAOYSA-N
XLogP1.00
TPSA151.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane
CID 163919735
2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
CID 135241157
1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
CID 86684017
bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol
CID 163790232
tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate
CID 154660176
[1-(2-iodophosphanyloxyethyl)-3-nitropyrazol-5-yl]methanol
CID 156525511
[2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol
CID 163474491
ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
CID 86684029
1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
CID 86684478
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
N-[(1-methyl-3-nitropyrazol-5-yl)methyl]cyclopropanamine
CID 122171512

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 158128591) is [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is O=[N+]([O-])c1cc(CO)n(CCBr)n1.O=[N+]([O-])c1cc2n(n1)CCOC2.
What is the InChIKey of [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is FSMJFBRBXQRVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O3.C6H7N3O3/c7-1-2-9-5(4-11)3-6(8-9)10(12)13;10-9(11)6-3-5-4-12-2-1-8(5)7-6/h3,11H,1-2,4H2;3H,1-2,4H2.
What are the key properties of [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 419.19 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 158128591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).