(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol

C10H15N3O4 — CID 129409216

IUPAC(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
SMILESCn1ncc([N+](=O)[O-])c1[C@@H]1CC[C@H](O)COC1
InChIInChI=1S/C10H15N3O4/c1-12-10(9(4-11-12)13(15)16)7-2-3-8(14)6-17-5-7/h4,7-8,14H,2-3,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyMSKCPSUBEGUUAV-SFYZADRCSA-N
MW241.25 g/mol
LogP0.58
Rot. Bonds2

About (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol

(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol (PubChem CID 129409216) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol.

Molecular Properties

Compound Name(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
PubChem CID129409216
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
SMILESCn1ncc([N+](=O)[O-])c1[C@@H]1CC[C@H](O)COC1
InChIInChI=1S/C10H15N3O4/c1-12-10(9(4-11-12)13(15)16)7-2-3-8(14)6-17-5-7/h4,7-8,14H,2-3,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyMSKCPSUBEGUUAV-SFYZADRCSA-N
XLogP0.58
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
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

5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
[(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
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
CID 125482018
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
5-[(2S,3R)-3,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]-1-methyl-4-nitropyrazole
CID 129409204
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol?
The IUPAC name of (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol (CID 129409216) is (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol.
What is the SMILES notation for (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol?
The canonical SMILES for (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol is Cn1ncc([N+](=O)[O-])c1[C@@H]1CC[C@H](O)COC1.
What is the InChIKey of (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol?
The InChIKey is MSKCPSUBEGUUAV-SFYZADRCSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-12-10(9(4-11-12)13(15)16)7-2-3-8(14)6-17-5-7/h4,7-8,14H,2-3,5-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol?
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol has a molecular weight of 241.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol is sourced from PubChem (CID 129409216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).