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

C16H19F3N2O2 — CID 3123679

IUPAC1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCCCCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O2/c1-2-3-9-13-11-15(23,16(17,18)19)21(20-13)14(22)10-12-7-5-4-6-8-12/h4-8,23H,2-3,9-11H2,1H3
InChIKeySRSMEHGQPIYTDY-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.26
Rot. Bonds5

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

1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 3123679) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID3123679
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCCCCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O2/c1-2-3-9-13-11-15(23,16(17,18)19)21(20-13)14(22)10-12-7-5-4-6-8-12/h4-8,23H,2-3,9-11H2,1H3
InChIKeySRSMEHGQPIYTDY-UHFFFAOYSA-N
XLogP3.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126364812
1-[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182473
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182474
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 7392888
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 781829
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316
furan-2-yl-[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40502190
furan-2-yl-[3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3142710
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 7122778
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
(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 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 3123679) is 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is CCCCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is SRSMEHGQPIYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-2-3-9-13-11-15(23,16(17,18)19)21(20-13)14(22)10-12-7-5-4-6-8-12/h4-8,23H,2-3,9-11H2,1H3.
What are the key properties of 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 328.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 3123679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).