N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide

C25H20F3N5O — CID 118203178

IUPACN-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H20F3N5O/c26-25(27,28)22-5-1-4-19(16-22)6-7-20-17-21(8-9-23(20)33-14-3-11-31-33)24(34)30-10-2-13-32-15-12-29-18-32/h1,3-5,8-9,11-12,14-18H,2,10,13H2,(H,30,34)
InChIKeyUDTRYQZQWJZCIQ-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.31
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide

N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide (PubChem CID 118203178) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
PubChem CID118203178
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H20F3N5O/c26-25(27,28)22-5-1-4-19(16-22)6-7-20-17-21(8-9-23(20)33-14-3-11-31-33)24(34)30-10-2-13-32-15-12-29-18-32/h1,3-5,8-9,11-12,14-18H,2,10,13H2,(H,30,34)
InChIKeyUDTRYQZQWJZCIQ-UHFFFAOYSA-N
XLogP4.31
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.31
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 N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide (CID 118203178) is N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide is O=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?
The InChIKey is UDTRYQZQWJZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O/c26-25(27,28)22-5-1-4-19(16-22)6-7-20-17-21(8-9-23(20)33-14-3-11-31-33)24(34)30-10-2-13-32-15-12-29-18-32/h1,3-5,8-9,11-12,14-18H,2,10,13H2,(H,30,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide has a molecular weight of 463.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 118203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).