5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole

C10H13N3O3 — CID 144923479

IUPAC5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole
SMILESC[C@H]1C=CCC[C@@H](c2[nH]ncc2[N+](=O)[O-])O1
InChIInChI=1S/C10H13N3O3/c1-7-4-2-3-5-9(16-7)10-8(13(14)15)6-11-12-10/h2,4,6-7,9H,3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1
InChIKeyRKDJZSCAJJZYCA-CBAPKCEASA-N
MW223.23 g/mol
LogP2.11
Rot. Bonds2

About 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole

5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole (PubChem CID 144923479) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole
PubChem CID144923479
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole
SMILESC[C@H]1C=CCC[C@@H](c2[nH]ncc2[N+](=O)[O-])O1
InChIInChI=1S/C10H13N3O3/c1-7-4-2-3-5-9(16-7)10-8(13(14)15)6-11-12-10/h2,4,6-7,9H,3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1
InChIKeyRKDJZSCAJJZYCA-CBAPKCEASA-N
XLogP2.11
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole (CID 144923479) is 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole is C[C@H]1C=CCC[C@@H](c2[nH]ncc2[N+](=O)[O-])O1.
What is the InChIKey of 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole?
The InChIKey is RKDJZSCAJJZYCA-CBAPKCEASA-N. The full InChI is InChI=1S/C10H13N3O3/c1-7-4-2-3-5-9(16-7)10-8(13(14)15)6-11-12-10/h2,4,6-7,9H,3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1.
What are the key properties of 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole?
5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole has a molecular weight of 223.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,7S)-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 144923479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).