5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole

C11H15N3O3 — CID 129409204

IUPAC5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole
SMILESCC1=C[C@@H](C)[C@@H](c2c([N+](=O)[O-])cnn2C)OC1
InChIInChI=1S/C11H15N3O3/c1-7-4-8(2)11(17-6-7)10-9(14(15)16)5-12-13(10)3/h4-5,8,11H,6H2,1-3H3/t8-,11+/m1/s1
InChIKeyHESWFZOMBOKZKV-KCJUWKMLSA-N
MW237.26 g/mol
LogP1.98
Rot. Bonds2

About 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole

5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole (PubChem CID 129409204) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole
PubChem CID129409204
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole
SMILESCC1=C[C@@H](C)[C@@H](c2c([N+](=O)[O-])cnn2C)OC1
InChIInChI=1S/C11H15N3O3/c1-7-4-8(2)11(17-6-7)10-9(14(15)16)5-12-13(10)3/h4-5,8,11H,6H2,1-3H3/t8-,11+/m1/s1
InChIKeyHESWFZOMBOKZKV-KCJUWKMLSA-N
XLogP1.98
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole with MolForge

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Related Compounds

1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
CID 125482018
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 129409216
imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
CID 158557854
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
CID 86713786
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
CID 125490101
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
(2,6-dimethylmorpholin-4-yl)-(1-methyl-4-nitropyrazol-5-yl)methanone
CID 4112680

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole?
The IUPAC name of 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole (CID 129409204) is 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole is CC1=C[C@@H](C)[C@@H](c2c([N+](=O)[O-])cnn2C)OC1.
What is the InChIKey of 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole?
The InChIKey is HESWFZOMBOKZKV-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7-4-8(2)11(17-6-7)10-9(14(15)16)5-12-13(10)3/h4-5,8,11H,6H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole?
5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole has a molecular weight of 237.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole is sourced from PubChem (CID 129409204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).