6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

C22H17N5 — CID 59323496

IUPAC6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
SMILES[C-]#[N+]c1ccc2nccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)c2c1
InChIInChI=1S/C22H17N5/c1-14-5-3-6-19(25-14)22-21(20-7-4-12-27(20)26-22)16-10-11-24-18-9-8-15(23-2)13-17(16)18/h3,5-6,8-11,13H,4,7,12H2,1H3
InChIKeyGAKYTPYZXMUQHQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.97
Rot. Bonds2

About 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline (PubChem CID 59323496) has the molecular formula C22H17N5 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline.

Molecular Properties

Compound Name6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
PubChem CID59323496
Molecular FormulaC22H17N5
Molecular Weight351.41 g/mol
Exact Mass351.15
IUPAC Name6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
SMILES[C-]#[N+]c1ccc2nccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)c2c1
InChIInChI=1S/C22H17N5/c1-14-5-3-6-19(25-14)22-21(20-7-4-12-27(20)26-22)16-10-11-24-18-9-8-15(23-2)13-17(16)18/h3,5-6,8-11,13H,4,7,12H2,1H3
InChIKeyGAKYTPYZXMUQHQ-UHFFFAOYSA-N
XLogP4.97
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The IUPAC name of 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline (CID 59323496) is 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline.
What is the SMILES notation for 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The canonical SMILES for 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline is [C-]#[N+]c1ccc2nccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)c2c1.
What is the InChIKey of 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
The InChIKey is GAKYTPYZXMUQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5/c1-14-5-3-6-19(25-14)22-21(20-7-4-12-27(20)26-22)16-10-11-24-18-9-8-15(23-2)13-17(16)18/h3,5-6,8-11,13H,4,7,12H2,1H3.
What are the key properties of 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline?
6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline has a molecular weight of 351.41 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline is sourced from PubChem (CID 59323496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).