(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C13H10BrF5N2O3 — CID 3266848

IUPAC(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C13H10BrF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3
InChIKeyNYLOQLXZAVKZQM-UHFFFAOYSA-N
MW417.13 g/mol
LogP3.49
Rot. Bonds3

About (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 3266848) has the molecular formula C13H10BrF5N2O3 and a molecular weight of 417.13 g/mol. Its IUPAC name is (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID3266848
Molecular FormulaC13H10BrF5N2O3
Molecular Weight417.13 g/mol
Exact Mass415.98
IUPAC Name(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)OC(F)(F)F)C1
InChIInChI=1S/C13H10BrF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3
InChIKeyNYLOQLXZAVKZQM-UHFFFAOYSA-N
XLogP3.49
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 3127009
5-[difluoro(trifluoromethoxy)methyl]-3-methyl-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 5055465
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
(3-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2845022
(4-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869365
(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 2869481
1-(4-bromobenzoyl)-3-butyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3826563
(2-bromophenyl)[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]methanone
CID 5205275
(3-Bromo-phenyl)-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-YL)-methanone
CID 2844992
3-Bromophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 2869181
(4-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869248
(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869313

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 3266848) is (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)OC(F)(F)F)C1.
What is the InChIKey of (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is NYLOQLXZAVKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3.
What are the key properties of (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 417.13 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3266848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).