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

C10H10F4N4O2 — CID 40646327

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F
InChIInChI=1S/C10H10F4N4O2/c1-17-6(2-3-15-17)8(19)18-10(20,9(13)14)4-5(16-18)7(11)12/h2-3,7,9,20H,4H2,1H3/t10-/m0/s1
InChIKeyBXPIPMQFBMKRMY-JTQLQIEISA-N
MW294.21 g/mol
LogP0.84
Rot. Bonds3

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

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 40646327) has the molecular formula C10H10F4N4O2 and a molecular weight of 294.21 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID40646327
Molecular FormulaC10H10F4N4O2
Molecular Weight294.21 g/mol
Exact Mass294.07
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F
InChIInChI=1S/C10H10F4N4O2/c1-17-6(2-3-15-17)8(19)18-10(20,9(13)14)4-5(16-18)7(11)12/h2-3,7,9,20H,4H2,1H3/t10-/m0/s1
InChIKeyBXPIPMQFBMKRMY-JTQLQIEISA-N
XLogP0.84
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 842848
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354
(2R)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 40642258
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 17020384
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999299
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone
CID 40607206
(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
CID 40647796
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
CID 40737946
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737820
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5155659

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 40646327) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is BXPIPMQFBMKRMY-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10F4N4O2/c1-17-6(2-3-15-17)8(19)18-10(20,9(13)14)4-5(16-18)7(11)12/h2-3,7,9,20H,4H2,1H3/t10-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 294.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 40646327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).