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

C7H11N3O3 — CID 106932970

IUPAC(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cn(C[C@H](C)O)nc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O3/c1-5-3-9(4-6(2)11)8-7(5)10(12)13/h3,6,11H,4H2,1-2H3/t6-/m0/s1
InChIKeyZBTFJPFOZUKAEK-LURJTMIESA-N
MW185.18 g/mol
LogP0.48
Rot. Bonds3

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

(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol (PubChem CID 106932970) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
PubChem CID106932970
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cn(C[C@H](C)O)nc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O3/c1-5-3-9(4-6(2)11)8-7(5)10(12)13/h3,6,11H,4H2,1-2H3/t6-/m0/s1
InChIKeyZBTFJPFOZUKAEK-LURJTMIESA-N
XLogP0.48
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
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1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
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1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol
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(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
CID 66473338
1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
CID 171134022
methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
CID 107427720
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol (CID 106932970) is (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol is Cc1cn(C[C@H](C)O)nc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is ZBTFJPFOZUKAEK-LURJTMIESA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5-3-9(4-6(2)11)8-7(5)10(12)13/h3,6,11H,4H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol?
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 185.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 106932970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).