3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran

C16H20Cl2N6O6 — CID 167698127

IUPAC3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran
SMILESC1=COCCC1.O=[N+]([O-])c1cn(C2CCCCO2)nc1Cl.O=[N+]([O-])c1cn[nH]c1Cl
InChIInChI=1S/C8H10ClN3O3.C5H8O.C3H2ClN3O2/c9-8-6(12(13)14)5-11(10-8)7-3-1-2-4-15-7;1-2-4-6-5-3-1;4-3-2(7(8)9)1-5-6-3/h5,7H,1-4H2;2,4H,1,3,5H2;1H,(H,5,6)
InChIKeyXYWRXCXNPRLGPH-UHFFFAOYSA-N
MW463.28 g/mol
LogP4.43
Rot. Bonds3

About 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran

3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran (PubChem CID 167698127) has the molecular formula C16H20Cl2N6O6 and a molecular weight of 463.28 g/mol. Its IUPAC name is 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran
PubChem CID167698127
Molecular FormulaC16H20Cl2N6O6
Molecular Weight463.28 g/mol
Exact Mass462.08
IUPAC Name3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran
SMILESC1=COCCC1.O=[N+]([O-])c1cn(C2CCCCO2)nc1Cl.O=[N+]([O-])c1cn[nH]c1Cl
InChIInChI=1S/C8H10ClN3O3.C5H8O.C3H2ClN3O2/c9-8-6(12(13)14)5-11(10-8)7-3-1-2-4-15-7;1-2-4-6-5-3-1;4-3-2(7(8)9)1-5-6-3/h5,7H,1-4H2;2,4H,1,3,5H2;1H,(H,5,6)
InChIKeyXYWRXCXNPRLGPH-UHFFFAOYSA-N
XLogP4.43
TPSA151.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran?
The IUPAC name of 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran (CID 167698127) is 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran.
What is the SMILES notation for 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran?
The canonical SMILES for 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran is C1=COCCC1.O=[N+]([O-])c1cn(C2CCCCO2)nc1Cl.O=[N+]([O-])c1cn[nH]c1Cl.
What is the InChIKey of 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran?
The InChIKey is XYWRXCXNPRLGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3.C5H8O.C3H2ClN3O2/c9-8-6(12(13)14)5-11(10-8)7-3-1-2-4-15-7;1-2-4-6-5-3-1;4-3-2(7(8)9)1-5-6-3/h5,7H,1-4H2;2,4H,1,3,5H2;1H,(H,5,6).
What are the key properties of 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran?
3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran has a molecular weight of 463.28 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-1-(oxan-2-yl)pyrazole;5-chloro-4-nitro-1H-pyrazole;3,4-dihydro-2H-pyran is sourced from PubChem (CID 167698127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).