1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol

C7H10BrN3O3 — CID 112560315

IUPAC1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cn(CC(O)CBr)nc1[N+](=O)[O-]
InChIInChI=1S/C7H10BrN3O3/c1-5-3-10(4-6(12)2-8)9-7(5)11(13)14/h3,6,12H,2,4H2,1H3
InChIKeyWSHWPCMWXXSKOR-UHFFFAOYSA-N
MW264.08 g/mol
LogP0.86
Rot. Bonds4

About 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol

1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol (PubChem CID 112560315) has the molecular formula C7H10BrN3O3 and a molecular weight of 264.08 g/mol. Its IUPAC name is 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
PubChem CID112560315
Molecular FormulaC7H10BrN3O3
Molecular Weight264.08 g/mol
Exact Mass262.99
IUPAC Name1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cn(CC(O)CBr)nc1[N+](=O)[O-]
InChIInChI=1S/C7H10BrN3O3/c1-5-3-10(4-6(12)2-8)9-7(5)11(13)14/h3,6,12H,2,4H2,1H3
InChIKeyWSHWPCMWXXSKOR-UHFFFAOYSA-N
XLogP0.86
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol (CID 112560315) is 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol is Cc1cn(CC(O)CBr)nc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is WSHWPCMWXXSKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O3/c1-5-3-10(4-6(12)2-8)9-7(5)11(13)14/h3,6,12H,2,4H2,1H3.
What are the key properties of 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 264.08 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 112560315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).