3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol

C9H15BrN4O3 — CID 23158443

IUPAC3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCO
InChIInChI=1S/C9H15BrN4O3/c1-6(2)11-9-7(14(16)17)8(10)12-13(9)4-3-5-15/h6,11,15H,3-5H2,1-2H3
InChIKeyYIJMDLCPWUVWLR-UHFFFAOYSA-N
MW307.15 g/mol
LogP1.76
Rot. Bonds6

About 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol

3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol (PubChem CID 23158443) has the molecular formula C9H15BrN4O3 and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
PubChem CID23158443
Molecular FormulaC9H15BrN4O3
Molecular Weight307.15 g/mol
Exact Mass306.03
IUPAC Name3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCO
InChIInChI=1S/C9H15BrN4O3/c1-6(2)11-9-7(14(16)17)8(10)12-13(9)4-3-5-15/h6,11,15H,3-5H2,1-2H3
InChIKeyYIJMDLCPWUVWLR-UHFFFAOYSA-N
XLogP1.76
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 51.76
H-Bond Donors ≤ 52
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

2-(3,5-dibromo-4-nitropyrazol-1-yl)ethanol
CID 13007236
4-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonate
CID 23158420
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine
CID 174464507
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine
CID 19437621
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol (CID 23158443) is 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol is CC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCO.
What is the InChIKey of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol?
The InChIKey is YIJMDLCPWUVWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O3/c1-6(2)11-9-7(14(16)17)8(10)12-13(9)4-3-5-15/h6,11,15H,3-5H2,1-2H3.
What are the key properties of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol?
3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol has a molecular weight of 307.15 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 23158443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).