2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C11H12ClF3N4O2 — CID 4862595

IUPAC2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)C(C)n2cc(Cl)cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12ClF3N4O2/c1-6-3-10(21,11(13,14)15)19(17-6)9(20)7(2)18-5-8(12)4-16-18/h4-5,7,21H,3H2,1-2H3
InChIKeyREQOLVUWOUSIDT-UHFFFAOYSA-N
MW324.69 g/mol
LogP1.96
Rot. Bonds2

About 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 4862595) has the molecular formula C11H12ClF3N4O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID4862595
Molecular FormulaC11H12ClF3N4O2
Molecular Weight324.69 g/mol
Exact Mass324.06
IUPAC Name2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)C(C)n2cc(Cl)cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12ClF3N4O2/c1-6-3-10(21,11(13,14)15)19(17-6)9(20)7(2)18-5-8(12)4-16-18/h4-5,7,21H,3H2,1-2H3
InChIKeyREQOLVUWOUSIDT-UHFFFAOYSA-N
XLogP1.96
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-pyrazol-1-yl)ethanone
CID 19582630
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
1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4862541
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
2-(4-chloro-1H-pyrazol-1-yl)-1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 4862624
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-chloro-3-methyl-1H-pyrazol-1-yl)ethanone
CID 17020417

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 4862595) is 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CC1=NN(C(=O)C(C)n2cc(Cl)cn2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is REQOLVUWOUSIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O2/c1-6-3-10(21,11(13,14)15)19(17-6)9(20)7(2)18-5-8(12)4-16-18/h4-5,7,21H,3H2,1-2H3.
What are the key properties of 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 324.69 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4862595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).