3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol

C7H11N3O4 — CID 82849645

IUPAC3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol
SMILESCc1cn(CC(O)CO)nc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4/c1-5-2-9(3-6(12)4-11)8-7(5)10(13)14/h2,6,11-12H,3-4H2,1H3
InChIKeyCPNHMYYIFWKDLX-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.55
Rot. Bonds4

About 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol

3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol (PubChem CID 82849645) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol
PubChem CID82849645
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol
SMILESCc1cn(CC(O)CO)nc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4/c1-5-2-9(3-6(12)4-11)8-7(5)10(13)14/h2,6,11-12H,3-4H2,1H3
InChIKeyCPNHMYYIFWKDLX-UHFFFAOYSA-N
XLogP-0.55
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.55
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

1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 112560315
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol
CID 122146005
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
CID 25219637
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
1-(4-bromo-3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61175285
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
CID 66473338
1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
CID 171134022
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol?
The IUPAC name of 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol (CID 82849645) is 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol is Cc1cn(CC(O)CO)nc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol?
The InChIKey is CPNHMYYIFWKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-5-2-9(3-6(12)4-11)8-7(5)10(13)14/h2,6,11-12H,3-4H2,1H3.
What are the key properties of 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol?
3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol has a molecular weight of 201.18 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 82849645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).