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

C25H23N5O2 — CID 118203181

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C25H23N5O2/c1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20/h3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyFJZRBQBJCNDTQI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.37
Rot. Bonds7

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

3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203181) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203181
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C25H23N5O2/c1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20/h3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyFJZRBQBJCNDTQI-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-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203181) is 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is COc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is FJZRBQBJCNDTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20/h3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(4-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-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).