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

C26H25N5O2 — CID 154986684

IUPAC3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccccc1C#Cc1cc(C(=O)N(C)CCCc2cn[nH]c2)ccc1-n1cccn1
InChIInChI=1S/C26H25N5O2/c1-30(15-5-7-20-18-27-28-19-20)26(32)23-12-13-24(31-16-6-14-29-31)22(17-23)11-10-21-8-3-4-9-25(21)33-2/h3-4,6,8-9,12-14,16-19H,5,7,15H2,1-2H3,(H,27,28)
InChIKeyABZKNWDLFKJWGR-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.71
Rot. Bonds7

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

3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 154986684) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID154986684
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccccc1C#Cc1cc(C(=O)N(C)CCCc2cn[nH]c2)ccc1-n1cccn1
InChIInChI=1S/C26H25N5O2/c1-30(15-5-7-20-18-27-28-19-20)26(32)23-12-13-24(31-16-6-14-29-31)22(17-23)11-10-21-8-3-4-9-25(21)33-2/h3-4,6,8-9,12-14,16-19H,5,7,15H2,1-2H3,(H,27,28)
InChIKeyABZKNWDLFKJWGR-UHFFFAOYSA-N
XLogP3.71
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 154986684) is 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is COc1ccccc1C#Cc1cc(C(=O)N(C)CCCc2cn[nH]c2)ccc1-n1cccn1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is ABZKNWDLFKJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-30(15-5-7-20-18-27-28-19-20)26(32)23-12-13-24(31-16-6-14-29-31)22(17-23)11-10-21-8-3-4-9-25(21)33-2/h3-4,6,8-9,12-14,16-19H,5,7,15H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethynyl]-N-methyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 154986684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).