[5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone

C21H20N6O2 — CID 59684400

IUPAC[5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC(OC)CC3)nn2-c2cccnc2)nc1
InChIInChI=1S/C21H20N6O2/c1-22-15-5-6-18(24-13-15)20-12-19(25-27(20)16-4-3-9-23-14-16)21(28)26-10-7-17(29-2)8-11-26/h3-6,9,12-14,17H,7-8,10-11H2,2H3
InChIKeyKDLFDVRSRPRXRM-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.13
Rot. Bonds4

About [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone

[5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 59684400) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone
PubChem CID59684400
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name[5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC(OC)CC3)nn2-c2cccnc2)nc1
InChIInChI=1S/C21H20N6O2/c1-22-15-5-6-18(24-13-15)20-12-19(25-27(20)16-4-3-9-23-14-16)21(28)26-10-7-17(29-2)8-11-26/h3-6,9,12-14,17H,7-8,10-11H2,2H3
InChIKeyKDLFDVRSRPRXRM-UHFFFAOYSA-N
XLogP3.13
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-(pyrazolo[1,5-a]pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 5307919
US9586948, Example 32
CID 117872735
N,1-dimethyl-3-propyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-5-carboxamide
CID 70758517
[4-(2-Propan-2-yloxyethyl)piperazin-1-yl]-(4-pyrazol-1-yl-2-pyridinyl)methanone
CID 71983816
2-(1-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
CID 46994247
1-{[1-(4-fluorophenyl)-5-pyridin-3-yl-1H-pyrazol-3-yl]carbonyl}-4-methylpiperazine
CID 53006260
3-[1-(4-Fluorophenyl)-3-(piperidine-1-carbonyl)-1H-pyrazol-5-YL]pyridine
CID 53006264
8-[(1-phenyl-5-pyridin-4-yl-1H-pyrazol-3-yl)carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 53067871
8-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70788328
(1-methyl-1H-pyrazol-5-yl)(4-{[1-(3-pyridylmethyl)-4-piperidyl]oxy}piperidino)methanone
CID 91916394
6-(2-Methylpyrazol-3-yl)-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-4-one
CID 134810877
[4-(4-Fluorophenyl)piperazin-1-yl]-pyrazolo[1,5-a]pyridin-2-ylmethanone
CID 20868512

Frequently Asked Questions

What is the IUPAC name of [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone (CID 59684400) is [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC(OC)CC3)nn2-c2cccnc2)nc1.
What is the InChIKey of [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is KDLFDVRSRPRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-22-15-5-6-18(24-13-15)20-12-19(25-27(20)16-4-3-9-23-14-16)21(28)26-10-7-17(29-2)8-11-26/h3-6,9,12-14,17H,7-8,10-11H2,2H3.
What are the key properties of [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone?
[5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 388.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-isocyano-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 59684400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).