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

C15H16BrF3N2O2 — CID 1366638

IUPAC(4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)[C@@]1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3/t14-/m0/s1
InChIKeyPFPNMHVUZKTPNU-AWEZNQCLSA-N
MW393.20 g/mol
LogP3.95
Rot. Bonds1

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

(4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1366638) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1366638
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name(4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)[C@@]1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3/t14-/m0/s1
InChIKeyPFPNMHVUZKTPNU-AWEZNQCLSA-N
XLogP3.95
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3266848
(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
CID 2844994
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2876776
2-Pyrazolin-5-ol, 5-(4-bromophenyl)-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 577012
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
1-(2-bromobenzoyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884856
3-Ethyl-1-(4-iodobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 615676
(3-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2845022
1-benzoyl-5-tert-butyl-3-(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2857673
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
(4-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869365

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1366638) is (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)(C)[C@@]1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is PFPNMHVUZKTPNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3/t14-/m0/s1.
What are the key properties of (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 393.20 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1366638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).