1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide

C21H20F3N3O2 — CID 96504113

IUPAC1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide
SMILESO=C(NCC[C@@H](O)C(F)(F)F)c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)18(28)11-12-25-20(29)17-14-27(13-15-7-3-1-4-8-15)26-19(17)16-9-5-2-6-10-16/h1-10,14,18,28H,11-13H2,(H,25,29)/t18-/m1/s1
InChIKeyZWIZPJMPISBXNU-GOSISDBHSA-N
MW403.40 g/mol
LogP3.64
Rot. Bonds7

About 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide

1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide (PubChem CID 96504113) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide
PubChem CID96504113
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide
SMILESO=C(NCC[C@@H](O)C(F)(F)F)c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)18(28)11-12-25-20(29)17-14-27(13-15-7-3-1-4-8-15)26-19(17)16-9-5-2-6-10-16/h1-10,14,18,28H,11-13H2,(H,25,29)/t18-/m1/s1
InChIKeyZWIZPJMPISBXNU-GOSISDBHSA-N
XLogP3.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpyrazole-4-carboxamide
CID 9301580
1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 51180334
1-benzyl-N-(2-hydroxypropyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 78803173
N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-3-phenylpyrazole-4-carboxamide
CID 90280333
1-benzyl-N-[3-(methylamino)propyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 119429455
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699
1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide
CID 18228084
propan-2-yl 2-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 56550784
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
1-benzyl-N-(3-methoxypropyl)-3-pyridin-3-ylpyrazole-4-carboxamide
CID 17435310
1-benzyl-N-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxamide
CID 9209390

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide (CID 96504113) is 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide is O=C(NCC[C@@H](O)C(F)(F)F)c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide?
The InChIKey is ZWIZPJMPISBXNU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)18(28)11-12-25-20(29)17-14-27(13-15-7-3-1-4-8-15)26-19(17)16-9-5-2-6-10-16/h1-10,14,18,28H,11-13H2,(H,25,29)/t18-/m1/s1.
What are the key properties of 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide?
1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide is sourced from PubChem (CID 96504113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).