3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide

C27H26N4O2 — CID 154986534

IUPAC3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3(C)C=CN=C3)ccc2-n2cccn2)c1
InChIInChI=1S/C27H26N4O2/c1-27(13-16-28-20-27)12-4-14-29-26(32)23-10-11-25(31-17-5-15-30-31)22(19-23)9-8-21-6-3-7-24(18-21)33-2/h3,5-7,10-11,13,15-20H,4,12,14H2,1-2H3,(H,29,32)
InChIKeyZZPAEMRNQNGHDE-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.40
Rot. Bonds7

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

3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide (PubChem CID 154986534) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide
PubChem CID154986534
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3(C)C=CN=C3)ccc2-n2cccn2)c1
InChIInChI=1S/C27H26N4O2/c1-27(13-16-28-20-27)12-4-14-29-26(32)23-10-11-25(31-17-5-15-30-31)22(19-23)9-8-21-6-3-7-24(18-21)33-2/h3,5-7,10-11,13,15-20H,4,12,14H2,1-2H3,(H,29,32)
InChIKeyZZPAEMRNQNGHDE-UHFFFAOYSA-N
XLogP4.40
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.40
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]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide (CID 154986534) is 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide is COc1cccc(C#Cc2cc(C(=O)NCCCC3(C)C=CN=C3)ccc2-n2cccn2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is ZZPAEMRNQNGHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-27(13-16-28-20-27)12-4-14-29-26(32)23-10-11-25(31-17-5-15-30-31)22(19-23)9-8-21-6-3-7-24(18-21)33-2/h3,5-7,10-11,13,15-20H,4,12,14H2,1-2H3,(H,29,32).
What are the key properties of 3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide?
3-[2-(3-methoxyphenyl)ethynyl]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 4.40, 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]-N-[3-(3-methylpyrrol-3-yl)propyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 154986534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).