3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C23H21N7O — CID 118203101

IUPAC3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESNc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1
InChIInChI=1S/C23H21N7O/c24-22-6-1-5-20(29-22)9-7-18-14-19(8-10-21(18)30-13-3-12-28-30)23(31)25-11-2-4-17-15-26-27-16-17/h1,3,5-6,8,10,12-16H,2,4,11H2,(H2,24,29)(H,25,31)(H,26,27)
InChIKeyIGXHCQBHNZNTQM-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.34
Rot. Bonds6

About 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203101) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203101
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESNc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1
InChIInChI=1S/C23H21N7O/c24-22-6-1-5-20(29-22)9-7-18-14-19(8-10-21(18)30-13-3-12-28-30)23(31)25-11-2-4-17-15-26-27-16-17/h1,3,5-6,8,10,12-16H,2,4,11H2,(H2,24,29)(H,25,31)(H,26,27)
InChIKeyIGXHCQBHNZNTQM-UHFFFAOYSA-N
XLogP2.34
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203101) is 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Nc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1.
What is the InChIKey of 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is IGXHCQBHNZNTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c24-22-6-1-5-20(29-22)9-7-18-14-19(8-10-21(18)30-13-3-12-28-30)23(31)25-11-2-4-17-15-26-27-16-17/h1,3,5-6,8,10,12-16H,2,4,11H2,(H2,24,29)(H,25,31)(H,26,27).
What are the key properties of 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 411.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-amino-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).