2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline

C18H19N5O2 — CID 133436964

IUPAC2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline
SMILESCc1cc(N2CCC(n3cccn3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H19N5O2/c1-13-12-17(15-4-2-5-16(23(24)25)18(15)20-13)21-10-6-14(7-11-21)22-9-3-8-19-22/h2-5,8-9,12,14H,6-7,10-11H2,1H3
InChIKeyUDLULHOQFSJWEB-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.49
Rot. Bonds3

About 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline

2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline (PubChem CID 133436964) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline
PubChem CID133436964
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline
SMILESCc1cc(N2CCC(n3cccn3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H19N5O2/c1-13-12-17(15-4-2-5-16(23(24)25)18(15)20-13)21-10-6-14(7-11-21)22-9-3-8-19-22/h2-5,8-9,12,14H,6-7,10-11H2,1H3
InChIKeyUDLULHOQFSJWEB-UHFFFAOYSA-N
XLogP3.49
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline?
The IUPAC name of 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline (CID 133436964) is 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline.
What is the SMILES notation for 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline?
The canonical SMILES for 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline is Cc1cc(N2CCC(n3cccn3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline?
The InChIKey is UDLULHOQFSJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-13-12-17(15-4-2-5-16(23(24)25)18(15)20-13)21-10-6-14(7-11-21)22-9-3-8-19-22/h2-5,8-9,12,14H,6-7,10-11H2,1H3.
What are the key properties of 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline?
2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline has a molecular weight of 337.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline is sourced from PubChem (CID 133436964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).