1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one

C12H13BrF4N4O2 — CID 4775344

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
SMILESCC(Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H13BrF4N4O2/c1-6(4-20-5-7(13)3-18-20)10(22)21-12(23,11(16)17)2-8(19-21)9(14)15/h3,5-6,9,11,23H,2,4H2,1H3
InChIKeyAXLITHNAMWRQRK-UHFFFAOYSA-N
MW401.16 g/mol
LogP2.09
Rot. Bonds5

About 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one (PubChem CID 4775344) has the molecular formula C12H13BrF4N4O2 and a molecular weight of 401.16 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
PubChem CID4775344
Molecular FormulaC12H13BrF4N4O2
Molecular Weight401.16 g/mol
Exact Mass400.02
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
SMILESCC(Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H13BrF4N4O2/c1-6(4-20-5-7(13)3-18-20)10(22)21-12(23,11(16)17)2-8(19-21)9(14)15/h3,5-6,9,11,23H,2,4H2,1H3
InChIKeyAXLITHNAMWRQRK-UHFFFAOYSA-N
XLogP2.09
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one 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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 19575281
2-(4-bromo-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 19585193
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4767710
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 17020394
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
CID 4767861
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4768200
3-(4-bromo-3-methyl-1H-pyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one
CID 4769160
1-[3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4774901
2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 4862550
2-(4-bromo-1H-pyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 4862573
1-[(4-bromo-1H-pyrazol-1-yl)acetyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4862576
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propan-1-one
CID 17020462

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one (CID 4775344) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one is CC(Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
The InChIKey is AXLITHNAMWRQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF4N4O2/c1-6(4-20-5-7(13)3-18-20)10(22)21-12(23,11(16)17)2-8(19-21)9(14)15/h3,5-6,9,11,23H,2,4H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one has a molecular weight of 401.16 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 4775344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).