1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol

C8H13N3O3 — CID 60878381

IUPAC1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1nn(CC(C)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O3/c1-5(12)4-10-7(3)8(11(13)14)6(2)9-10/h5,12H,4H2,1-3H3
InChIKeyMXLCHWXOHXVXAO-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.79
Rot. Bonds3

About 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 60878381) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
PubChem CID60878381
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1nn(CC(C)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O3/c1-5(12)4-10-7(3)8(11(13)14)6(2)9-10/h5,12H,4H2,1-3H3
InChIKeyMXLCHWXOHXVXAO-UHFFFAOYSA-N
XLogP0.79
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.79
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

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
CID 64996121
4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]butan-2-ol
CID 64912073
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65313152
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 63944877
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188286

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol (CID 60878381) is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol is Cc1nn(CC(C)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is MXLCHWXOHXVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(12)4-10-7(3)8(11(13)14)6(2)9-10/h5,12H,4H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 199.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 60878381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).