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

C24H20FN5O — CID 118203092

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2ccnc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H20FN5O/c25-22-8-4-18(5-9-22)3-6-20-14-21(7-10-23(20)30-13-12-26-17-30)24(31)27-11-1-2-19-15-28-29-16-19/h4-5,7-10,12-17H,1-2,11H2,(H,27,31)(H,28,29)
InChIKeyXYNYBYOJWCNMRS-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.50
Rot. Bonds6

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

3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203092) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203092
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2ccnc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H20FN5O/c25-22-8-4-18(5-9-22)3-6-20-14-21(7-10-23(20)30-13-12-26-17-30)24(31)27-11-1-2-19-15-28-29-16-19/h4-5,7-10,12-17H,1-2,11H2,(H,27,31)(H,28,29)
InChIKeyXYNYBYOJWCNMRS-UHFFFAOYSA-N
XLogP3.50
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203092) is 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-n2ccnc2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is XYNYBYOJWCNMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c25-22-8-4-18(5-9-22)3-6-20-14-21(7-10-23(20)30-13-12-26-17-30)24(31)27-11-1-2-19-15-28-29-16-19/h4-5,7-10,12-17H,1-2,11H2,(H,27,31)(H,28,29).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 413.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).