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

C26H24N4O2 — CID 154986602

IUPAC3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3=CCN=C3)ccc2-n2cccn2)c1
InChIInChI=1S/C26H24N4O2/c1-32-24-7-2-5-20(17-24)8-9-22-18-23(10-11-25(22)30-16-4-14-29-30)26(31)28-13-3-6-21-12-15-27-19-21/h2,4-5,7,10-12,14,16-19H,3,6,13,15H2,1H3,(H,28,31)
InChIKeyWNKCXJSITCCGHZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.80
Rot. Bonds7

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

3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide (PubChem CID 154986602) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
PubChem CID154986602
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3=CCN=C3)ccc2-n2cccn2)c1
InChIInChI=1S/C26H24N4O2/c1-32-24-7-2-5-20(17-24)8-9-22-18-23(10-11-25(22)30-16-4-14-29-30)26(31)28-13-3-6-21-12-15-27-19-21/h2,4-5,7,10-12,14,16-19H,3,6,13,15H2,1H3,(H,28,31)
InChIKeyWNKCXJSITCCGHZ-UHFFFAOYSA-N
XLogP3.80
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide (CID 154986602) is 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide is COc1cccc(C#Cc2cc(C(=O)NCCCC3=CCN=C3)ccc2-n2cccn2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The InChIKey is WNKCXJSITCCGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-32-24-7-2-5-20(17-24)8-9-22-18-23(10-11-25(22)30-16-4-14-29-30)26(31)28-13-3-6-21-12-15-27-19-21/h2,4-5,7,10-12,14,16-19H,3,6,13,15H2,1H3,(H,28,31).
What are the key properties of 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide has a molecular weight of 424.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(2H-pyrrol-4-yl)propyl]benzamide is sourced from PubChem (CID 154986602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).