4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine

C21H36N4O3 — CID 151436798

IUPAC4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)CCCCCCCCCOC1=CCN(c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H36N4O3/c1-21(2,3)13-9-7-5-4-6-8-10-16-28-18-11-14-24(15-12-18)20-19(25(26)27)17-22-23-20/h11,17H,4-10,12-16H2,1-3H3,(H,22,23)
InChIKeyPDRFEIRVYMKEGQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.60
Rot. Bonds12

About 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine

4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine (PubChem CID 151436798) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine
PubChem CID151436798
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)CCCCCCCCCOC1=CCN(c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H36N4O3/c1-21(2,3)13-9-7-5-4-6-8-10-16-28-18-11-14-24(15-12-18)20-19(25(26)27)17-22-23-20/h11,17H,4-10,12-16H2,1-3H3,(H,22,23)
InChIKeyPDRFEIRVYMKEGQ-UHFFFAOYSA-N
XLogP5.60
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine (CID 151436798) is 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine is CC(C)(C)CCCCCCCCCOC1=CCN(c2[nH]ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is PDRFEIRVYMKEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-21(2,3)13-9-7-5-4-6-8-10-16-28-18-11-14-24(15-12-18)20-19(25(26)27)17-22-23-20/h11,17H,4-10,12-16H2,1-3H3,(H,22,23).
What are the key properties of 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine?
4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 392.54 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,10-dimethylundecoxy)-1-(4-nitro-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 151436798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).