(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline

C16H17N3 — CID 139398485

IUPAC(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
SMILESC#C[C@H]1Cc2cc(-c3cnn(C)c3)ccc2N(C)C1
InChIInChI=1S/C16H17N3/c1-4-12-7-14-8-13(15-9-17-19(3)11-15)5-6-16(14)18(2)10-12/h1,5-6,8-9,11-12H,7,10H2,2-3H3/t12-/m0/s1
InChIKeyDMVHFFNNZCMKBI-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.33
Rot. Bonds1

About (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline

(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline (PubChem CID 139398485) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
PubChem CID139398485
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
SMILESC#C[C@H]1Cc2cc(-c3cnn(C)c3)ccc2N(C)C1
InChIInChI=1S/C16H17N3/c1-4-12-7-14-8-13(15-9-17-19(3)11-15)5-6-16(14)18(2)10-12/h1,5-6,8-9,11-12H,7,10H2,2-3H3/t12-/m0/s1
InChIKeyDMVHFFNNZCMKBI-LBPRGKRZSA-N
XLogP2.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The IUPAC name of (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline (CID 139398485) is (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline is C#C[C@H]1Cc2cc(-c3cnn(C)c3)ccc2N(C)C1.
What is the InChIKey of (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The InChIKey is DMVHFFNNZCMKBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3/c1-4-12-7-14-8-13(15-9-17-19(3)11-15)5-6-16(14)18(2)10-12/h1,5-6,8-9,11-12H,7,10H2,2-3H3/t12-/m0/s1.
What are the key properties of (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline has a molecular weight of 251.33 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 139398485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).