[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone

C16H19F3N2O2 — CID 576778

IUPAC[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1
InChIInChI=1S/C16H19F3N2O2/c1-10-6-5-7-11(8-10)13(22)21-15(23,14(2,3)4)9-12(20-21)16(17,18)19/h5-8,23H,9H2,1-4H3
InChIKeyHSARCFHHKATPAR-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.49
Rot. Bonds1

About [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone

[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 576778) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
PubChem CID576778
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1
InChIInChI=1S/C16H19F3N2O2/c1-10-6-5-7-11(8-10)13(22)21-15(23,14(2,3)4)9-12(20-21)16(17,18)19/h5-8,23H,9H2,1-4H3
InChIKeyHSARCFHHKATPAR-UHFFFAOYSA-N
XLogP3.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
CID 2844994
(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
CID 2860099
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
5-[difluoro(trifluoromethoxy)methyl]-3-methyl-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 5055465
5-ethyl-1-(2-fluorobenzoyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 4415958
AC1Mepnb
CID 2859117
1-(3-chlorobenzoyl)-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869338
4-Chlorophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 3110645
5-tert-butyl-1-(4-phenylbutanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15998353
1-benzoyl-3-(4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 6615377
2-Pyrazolin-5-ol, 5-tert-butyl-1-(3-chlorobenzoyl)-3-trifluoromethyl-
CID 587136
1-(4-Chlorobenzoyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587348

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (CID 576778) is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1.
What is the InChIKey of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is HSARCFHHKATPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-10-6-5-7-11(8-10)13(22)21-15(23,14(2,3)4)9-12(20-21)16(17,18)19/h5-8,23H,9H2,1-4H3.
What are the key properties of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 328.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 576778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).