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

C25H23N5O2 — CID 118203177

IUPAC3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccccc1C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1
InChIInChI=1S/C25H23N5O2/c1-32-24-8-3-2-7-20(24)9-10-21-16-22(11-12-23(21)30-15-5-14-29-30)25(31)26-13-4-6-19-17-27-28-18-19/h2-3,5,7-8,11-12,14-18H,4,6,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyFJCGDLOGENRRPY-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.37
Rot. Bonds7

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

3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203177) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203177
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccccc1C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1
InChIInChI=1S/C25H23N5O2/c1-32-24-8-3-2-7-20(24)9-10-21-16-22(11-12-23(21)30-15-5-14-29-30)25(31)26-13-4-6-19-17-27-28-18-19/h2-3,5,7-8,11-12,14-18H,4,6,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyFJCGDLOGENRRPY-UHFFFAOYSA-N
XLogP3.37
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203177) is 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is COc1ccccc1C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is FJCGDLOGENRRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-32-24-8-3-2-7-20(24)9-10-21-16-22(11-12-23(21)30-15-5-14-29-30)25(31)26-13-4-6-19-17-27-28-18-19/h2-3,5,7-8,11-12,14-18H,4,6,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).