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

C25H20F3N5O — CID 118203217

IUPAC4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F3N5O/c26-25(27,28)22-9-5-18(6-10-22)4-7-20-15-21(8-11-23(20)33-14-2-13-32-33)24(34)29-12-1-3-19-16-30-31-17-19/h2,5-6,8-11,13-17H,1,3,12H2,(H,29,34)(H,30,31)
InChIKeyNROWXWUONROYIO-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.38
Rot. Bonds6

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

4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide (PubChem CID 118203217) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
PubChem CID118203217
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC Name4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F3N5O/c26-25(27,28)22-9-5-18(6-10-22)4-7-20-15-21(8-11-23(20)33-14-2-13-32-33)24(34)29-12-1-3-19-16-30-31-17-19/h2,5-6,8-11,13-17H,1,3,12H2,(H,29,34)(H,30,31)
InChIKeyNROWXWUONROYIO-UHFFFAOYSA-N
XLogP4.38
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.38
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 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The IUPAC name of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide (CID 118203217) is 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The InChIKey is NROWXWUONROYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O/c26-25(27,28)22-9-5-18(6-10-22)4-7-20-15-21(8-11-23(20)33-14-2-13-32-33)24(34)29-12-1-3-19-16-30-31-17-19/h2,5-6,8-11,13-17H,1,3,12H2,(H,29,34)(H,30,31).
What are the key properties of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide has a molecular weight of 463.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 118203217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).