1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide

C21H19F4N3O3 — CID 95787028

IUPAC1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide
SMILESCN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C21H19F4N3O3/c1-27(12-17(29)13-31-18-7-5-14(6-8-18)21(23,24)25)20(30)19-9-10-28(26-19)16-4-2-3-15(22)11-16/h2-11,17,29H,12-13H2,1H3/t17-/m0/s1
InChIKeyZMMLTACASRVUST-KRWDZBQOSA-N
MW437.39 g/mol
LogP3.54
Rot. Bonds7

About 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide

1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide (PubChem CID 95787028) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide
PubChem CID95787028
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide
SMILESCN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C21H19F4N3O3/c1-27(12-17(29)13-31-18-7-5-14(6-8-18)21(23,24)25)20(30)19-9-10-28(26-19)16-4-2-3-15(22)11-16/h2-11,17,29H,12-13H2,1H3/t17-/m0/s1
InChIKeyZMMLTACASRVUST-KRWDZBQOSA-N
XLogP3.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(4-ethoxybenzamido)ethyl)-4-methyl-1-phenyl-1H-pyrazole-3-carboxamide
CID 46884874
5-[2-(2-Hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 56666577
5-[2-(2-Hydroxyethoxy)ethyl]-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 56673496
(S)-N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}-3-hydroxypropyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46885001
(R)-N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}-3-hydroxypropyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46885002
(S)-N-[2-{[(4-Ethoxyphenyl)carbonyl]amino}-1-(hydroxymethyl)ethyl]-1-phenyl-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46885003
(R)-N-[2-{[(4-Ethoxyphenyl)carbonyl]amino}-1-(hydroxymethyl)ethyl]-1-phenyl-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46885136
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide
CID 90335215
N-ethyl-1-(2-methoxy-5-methylphenyl)-N-(oxolan-3-ylmethyl)pyrazole-3-carboxamide
CID 47080217
1-(Cyclopropylcarbonyl)-4-(2-phenoxyethyl)piperidine
CID 50845360
2-(3-methyl-4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 50847142
(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
CID 75367668

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide (CID 95787028) is 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide is CN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)c1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is ZMMLTACASRVUST-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-27(12-17(29)13-31-18-7-5-14(6-8-18)21(23,24)25)20(30)19-9-10-28(26-19)16-4-2-3-15(22)11-16/h2-11,17,29H,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide?
1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 95787028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).