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

C13H12BrF3N2O2 — CID 2869181

IUPAC(3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12BrF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h3-6,21H,2,7H2,1H3
InChIKeyAGIDARGCBUZHRU-UHFFFAOYSA-N
MW365.15 g/mol
LogP3.31
Rot. Bonds2

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

(3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2869181) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2869181
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name(3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12BrF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h3-6,21H,2,7H2,1H3
InChIKeyAGIDARGCBUZHRU-UHFFFAOYSA-N
XLogP3.31
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.31
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
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
[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
1-(4-Bromobenzoyl)-3-hexyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 603104
1-(4-Iodobenzoyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 615660
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
(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 2869481

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2869181) is (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is AGIDARGCBUZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h3-6,21H,2,7H2,1H3.
What are the key properties of (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 365.15 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2869181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).