4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide

C21H21N7O2 — CID 154654494

IUPAC4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cncc(C#Cc2cn[nH]c2C(=O)Nc2ccc(N3CCNCC3)nc2)c1
InChIInChI=1S/C21H21N7O2/c1-30-18-10-15(11-23-14-18)2-3-16-12-25-27-20(16)21(29)26-17-4-5-19(24-13-17)28-8-6-22-7-9-28/h4-5,10-14,22H,6-9H2,1H3,(H,25,27)(H,26,29)
InChIKeyGYZWCWCUINYNJQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.27
Rot. Bonds4

About 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide

4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide (PubChem CID 154654494) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide
PubChem CID154654494
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cncc(C#Cc2cn[nH]c2C(=O)Nc2ccc(N3CCNCC3)nc2)c1
InChIInChI=1S/C21H21N7O2/c1-30-18-10-15(11-23-14-18)2-3-16-12-25-27-20(16)21(29)26-17-4-5-19(24-13-17)28-8-6-22-7-9-28/h4-5,10-14,22H,6-9H2,1H3,(H,25,27)(H,26,29)
InChIKeyGYZWCWCUINYNJQ-UHFFFAOYSA-N
XLogP1.27
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide (CID 154654494) is 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide is COc1cncc(C#Cc2cn[nH]c2C(=O)Nc2ccc(N3CCNCC3)nc2)c1.
What is the InChIKey of 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide?
The InChIKey is GYZWCWCUINYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-30-18-10-15(11-23-14-18)2-3-16-12-25-27-20(16)21(29)26-17-4-5-19(24-13-17)28-8-6-22-7-9-28/h4-5,10-14,22H,6-9H2,1H3,(H,25,27)(H,26,29).
What are the key properties of 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide?
4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-3-pyridinyl)ethynyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 154654494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).