3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H17F3N4O3 — CID 57383723

IUPAC3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccncc1)c1cc(-c2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c22-17(19-11-8-13-6-9-18-10-7-13)16-12-15(20-21-16)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,9-10,12H,8,11H2,(H,19,22)(H,20,21);(H,6,7)
InChIKeyZBOAWQCQBAFBNL-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.08
Rot. Bonds5

About 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 57383723) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID57383723
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccncc1)c1cc(-c2ccccc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c22-17(19-11-8-13-6-9-18-10-7-13)16-12-15(20-21-16)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,9-10,12H,8,11H2,(H,19,22)(H,20,21);(H,6,7)
InChIKeyZBOAWQCQBAFBNL-UHFFFAOYSA-N
XLogP3.08
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 57383620
N-benzyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087401
3-pyridin-4-yl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 110676548
N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
3-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165402
N-[(3-fluoro-2-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 166179922
N-[(2-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 17499235
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 103767439
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 131990284
N-[(E)-pent-3-enyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 115628445
4-phenyl-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131990295

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 57383723) is 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1ccncc1)c1cc(-c2ccccc2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZBOAWQCQBAFBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C2HF3O2/c22-17(19-11-8-13-6-9-18-10-7-13)16-12-15(20-21-16)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,9-10,12H,8,11H2,(H,19,22)(H,20,21);(H,6,7).
What are the key properties of 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(2-pyridin-4-ylethyl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57383723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).