3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one

C12H15BrF2N4O2 — CID 4769160

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)CCn2cc(Br)c(C)n2)C(O)(C(F)F)C1
InChIInChI=1S/C12H15BrF2N4O2/c1-7-5-12(21,11(14)15)19(16-7)10(20)3-4-18-6-9(13)8(2)17-18/h6,11,21H,3-5H2,1-2H3
InChIKeyGBHCDHGCUUVOCJ-UHFFFAOYSA-N
MW365.18 g/mol
LogP1.91
Rot. Bonds4

About 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one

3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one (PubChem CID 4769160) has the molecular formula C12H15BrF2N4O2 and a molecular weight of 365.18 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one
PubChem CID4769160
Molecular FormulaC12H15BrF2N4O2
Molecular Weight365.18 g/mol
Exact Mass364.03
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)CCn2cc(Br)c(C)n2)C(O)(C(F)F)C1
InChIInChI=1S/C12H15BrF2N4O2/c1-7-5-12(21,11(14)15)19(16-7)10(20)3-4-18-6-9(13)8(2)17-18/h6,11,21H,3-5H2,1-2H3
InChIKeyGBHCDHGCUUVOCJ-UHFFFAOYSA-N
XLogP1.91
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 51.91
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
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 5195007
2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023747
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 56691026
(4-bromo-1-methylpyrazol-5-yl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1012560
(4-bromo-1-methylpyrazol-5-yl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1012562
(4-bromo-1-methylpyrazol-3-yl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1222716
(4-bromo-1-methylpyrazol-3-yl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1222717
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 1233749
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 1233750

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one (CID 4769160) is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one is CC1=NN(C(=O)CCn2cc(Br)c(C)n2)C(O)(C(F)F)C1.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is GBHCDHGCUUVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N4O2/c1-7-5-12(21,11(14)15)19(16-7)10(20)3-4-18-6-9(13)8(2)17-18/h6,11,21H,3-5H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one?
3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 365.18 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4769160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).