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

C13H16BrF3N4O2 — CID 605119

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)n1
InChIInChI=1S/C13H16BrF3N4O2/c1-11(2,3)12(23)5-8(13(15,16)17)18-21(12)10(22)9-7(14)6-20(4)19-9/h6,23H,5H2,1-4H3
InChIKeyBWMYMDFTMJCWRX-UHFFFAOYSA-N
MW397.20 g/mol
LogP2.68
Rot. Bonds1

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

(4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 605119) has the molecular formula C13H16BrF3N4O2 and a molecular weight of 397.20 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID605119
Molecular FormulaC13H16BrF3N4O2
Molecular Weight397.20 g/mol
Exact Mass396.04
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)n1
InChIInChI=1S/C13H16BrF3N4O2/c1-11(2,3)12(23)5-8(13(15,16)17)18-21(12)10(22)9-7(14)6-20(4)19-9/h6,23H,5H2,1-4H3
InChIKeyBWMYMDFTMJCWRX-UHFFFAOYSA-N
XLogP2.68
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4071115
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2-methylpyrazol-3-yl)methanone
CID 4103503
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3604137
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 1222820
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 5195007
2-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
CID 4249223
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](4-iodo-1-methyl-1H-pyrazol-3-yl)methanone
CID 5106945
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-2-methylpyrazol-3-yl)methanone
CID 3523903
1-[(4-iodo-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 19631102
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 56691026
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 843612

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 605119) is (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is Cn1cc(Br)c(C(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)n1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is BWMYMDFTMJCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N4O2/c1-11(2,3)12(23)5-8(13(15,16)17)18-21(12)10(22)9-7(14)6-20(4)19-9/h6,23H,5H2,1-4H3.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 397.20 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-3-yl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 605119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).