[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone

C17H21F3N2O3 — CID 3129119

IUPAC[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCCCCCC1=NN(C(=O)c2cccc(OC)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-3-4-5-8-13-11-16(24,17(18,19)20)22(21-13)15(23)12-7-6-9-14(10-12)25-2/h6-7,9-10,24H,3-5,8,11H2,1-2H3
InChIKeyBWGVZIDVFUEZRH-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.73
Rot. Bonds6

About [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone

[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 3129119) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID3129119
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCCCCCC1=NN(C(=O)c2cccc(OC)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-3-4-5-8-13-11-16(24,17(18,19)20)22(21-13)15(23)12-7-6-9-14(10-12)25-2/h6-7,9-10,24H,3-5,8,11H2,1-2H3
InChIKeyBWGVZIDVFUEZRH-UHFFFAOYSA-N
XLogP3.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 26477096
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 7279684
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
(3-hydroxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713974
(4-chlorophenyl)-[5-hydroxy-3-tetradecyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4600269
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(2-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7182302
[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40563540

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (CID 3129119) is [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is CCCCCC1=NN(C(=O)c2cccc(OC)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is BWGVZIDVFUEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-3-4-5-8-13-11-16(24,17(18,19)20)22(21-13)15(23)12-7-6-9-14(10-12)25-2/h6-7,9-10,24H,3-5,8,11H2,1-2H3.
What are the key properties of [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 358.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 3129119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).