4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole

C12H16BrN3O3S — CID 79908715

IUPAC4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
SMILESO=[N+]([O-])c1nn(C2CCOC3(CCSCC3)C2)cc1Br
InChIInChI=1S/C12H16BrN3O3S/c13-10-8-15(14-11(10)16(17)18)9-1-4-19-12(7-9)2-5-20-6-3-12/h8-9H,1-7H2
InChIKeyNEKIKCNGAZKMNW-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.17
Rot. Bonds2

About 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole

4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole (PubChem CID 79908715) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
PubChem CID79908715
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
SMILESO=[N+]([O-])c1nn(C2CCOC3(CCSCC3)C2)cc1Br
InChIInChI=1S/C12H16BrN3O3S/c13-10-8-15(14-11(10)16(17)18)9-1-4-19-12(7-9)2-5-20-6-3-12/h8-9H,1-7H2
InChIKeyNEKIKCNGAZKMNW-UHFFFAOYSA-N
XLogP3.17
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
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3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303
4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole
CID 81449694
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)imidazole-4-sulfonyl chloride
CID 79908468
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonyl chloride
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole (CID 79908715) is 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole is O=[N+]([O-])c1nn(C2CCOC3(CCSCC3)C2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
The InChIKey is NEKIKCNGAZKMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c13-10-8-15(14-11(10)16(17)18)9-1-4-19-12(7-9)2-5-20-6-3-12/h8-9H,1-7H2.
What are the key properties of 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole has a molecular weight of 362.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole is sourced from PubChem (CID 79908715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).