1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C11H12F4N4O2 — CID 843448

IUPAC1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)n1
InChIInChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3/t11-/m0/s1
InChIKeyUNEWENNRRZRDSP-NSHDSACASA-N
MW308.24 g/mol
LogP1.00
Rot. Bonds4

About 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 843448) has the molecular formula C11H12F4N4O2 and a molecular weight of 308.24 g/mol. Its IUPAC name is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID843448
Molecular FormulaC11H12F4N4O2
Molecular Weight308.24 g/mol
Exact Mass308.09
IUPAC Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)n1
InChIInChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3/t11-/m0/s1
InChIKeyUNEWENNRRZRDSP-NSHDSACASA-N
XLogP1.00
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 4765832
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 4076937
N-tert-butyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 2809211
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 3659554
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023648
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
2-(3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4765804
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4766168
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 4766174
N-(hexan-2-ylideneamino)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4350479
N-[(E)-hexan-2-ylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9658809
2-(4-bromo-5-methyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023747

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 843448) is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)n1.
What is the InChIKey of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is UNEWENNRRZRDSP-NSHDSACASA-N. The full InChI is InChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 308.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 843448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).