4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide

C21H20N6O2 — CID 154654392

IUPAC4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccnc1)c1[nH]ncc1C#Cc1cncc(OC2CCNCC2)c1
InChIInChI=1S/C21H20N6O2/c28-21(26-17-2-1-7-23-13-17)20-16(12-25-27-20)4-3-15-10-19(14-24-11-15)29-18-5-8-22-9-6-18/h1-2,7,10-14,18,22H,5-6,8-9H2,(H,25,27)(H,26,28)
InChIKeyJIEJMEZTEAUUIQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.98
Rot. Bonds4

About 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide

4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 154654392) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide
PubChem CID154654392
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccnc1)c1[nH]ncc1C#Cc1cncc(OC2CCNCC2)c1
InChIInChI=1S/C21H20N6O2/c28-21(26-17-2-1-7-23-13-17)20-16(12-25-27-20)4-3-15-10-19(14-24-11-15)29-18-5-8-22-9-6-18/h1-2,7,10-14,18,22H,5-6,8-9H2,(H,25,27)(H,26,28)
InChIKeyJIEJMEZTEAUUIQ-UHFFFAOYSA-N
XLogP1.98
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide (CID 154654392) is 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide is O=C(Nc1cccnc1)c1[nH]ncc1C#Cc1cncc(OC2CCNCC2)c1.
What is the InChIKey of 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is JIEJMEZTEAUUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c28-21(26-17-2-1-7-23-13-17)20-16(12-25-27-20)4-3-15-10-19(14-24-11-15)29-18-5-8-22-9-6-18/h1-2,7,10-14,18,22H,5-6,8-9H2,(H,25,27)(H,26,28).
What are the key properties of 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide?
4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-piperidin-4-yloxy-3-pyridinyl)ethynyl]-N-pyridin-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 154654392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).