1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol

C6H8ClN3O3 — CID 112560108

IUPAC1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CCl)c1
InChIInChI=1S/C6H8ClN3O3/c7-1-6(11)4-9-3-5(2-8-9)10(12)13/h2-3,6,11H,1,4H2
InChIKeyJNCGAEYSGLMPFO-UHFFFAOYSA-N
MW205.60 g/mol
LogP0.39
Rot. Bonds4

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

1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 112560108) has the molecular formula C6H8ClN3O3 and a molecular weight of 205.60 g/mol. Its IUPAC name is 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID112560108
Molecular FormulaC6H8ClN3O3
Molecular Weight205.60 g/mol
Exact Mass205.03
IUPAC Name1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CCl)c1
InChIInChI=1S/C6H8ClN3O3/c7-1-6(11)4-9-3-5(2-8-9)10(12)13/h2-3,6,11H,1,4H2
InChIKeyJNCGAEYSGLMPFO-UHFFFAOYSA-N
XLogP0.39
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 50.39
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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Related Compounds

1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 91662465
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-[(1,3-dimethylpyrazol-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102805416
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 112560108) is 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is JNCGAEYSGLMPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O3/c7-1-6(11)4-9-3-5(2-8-9)10(12)13/h2-3,6,11H,1,4H2.
What are the key properties of 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 205.60 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 112560108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).