[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone

C16H19F3N2O3 — CID 7122778

IUPAC[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCCCCC1=NN(C(=O)c2ccccc2OC)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-3-4-7-11-10-15(23,16(17,18)19)21(20-11)14(22)12-8-5-6-9-13(12)24-2/h5-6,8-9,23H,3-4,7,10H2,1-2H3/t15-/m1/s1
InChIKeySQAUBGCOYNSMEP-OAHLLOKOSA-N
MW344.33 g/mol
LogP3.34
Rot. Bonds5

About [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone

[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 7122778) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID7122778
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCCCCC1=NN(C(=O)c2ccccc2OC)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-3-4-7-11-10-15(23,16(17,18)19)21(20-11)14(22)12-8-5-6-9-13(12)24-2/h5-6,8-9,23H,3-4,7,10H2,1-2H3/t15-/m1/s1
InChIKeySQAUBGCOYNSMEP-OAHLLOKOSA-N
XLogP3.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40563540
(2-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7182302
(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7409673
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 7316862
[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 7392888
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
[(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

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 7122778) is [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone is CCCCC1=NN(C(=O)c2ccccc2OC)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is SQAUBGCOYNSMEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-3-4-7-11-10-15(23,16(17,18)19)21(20-11)14(22)12-8-5-6-9-13(12)24-2/h5-6,8-9,23H,3-4,7,10H2,1-2H3/t15-/m1/s1.
What are the key properties of [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone?
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 344.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 7122778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).