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

C12H14F4N4O2 — CID 40642251

IUPAC(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1[C@@H](C)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C12H14F4N4O2/c1-6-3-4-17-19(6)7(2)10(21)20-12(22,11(15)16)5-8(18-20)9(13)14/h3-4,7,9,11,22H,5H2,1-2H3/t7-,12+/m0/s1
InChIKeyLXKGVJUYALHOGV-JVXZTZIISA-N
MW322.26 g/mol
LogP1.56
Rot. Bonds4

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

(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 40642251) has the molecular formula C12H14F4N4O2 and a molecular weight of 322.26 g/mol. Its IUPAC name is (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID40642251
Molecular FormulaC12H14F4N4O2
Molecular Weight322.26 g/mol
Exact Mass322.11
IUPAC Name(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1[C@@H](C)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C12H14F4N4O2/c1-6-3-4-17-19(6)7(2)10(21)20-12(22,11(15)16)5-8(18-20)9(13)14/h3-4,7,9,11,22H,5H2,1-2H3/t7-,12+/m0/s1
InChIKeyLXKGVJUYALHOGV-JVXZTZIISA-N
XLogP1.56
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one (CID 40642251) is (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1[C@@H](C)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F.
What is the InChIKey of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is LXKGVJUYALHOGV-JVXZTZIISA-N. The full InChI is InChI=1S/C12H14F4N4O2/c1-6-3-4-17-19(6)7(2)10(21)20-12(22,11(15)16)5-8(18-20)9(13)14/h3-4,7,9,11,22H,5H2,1-2H3/t7-,12+/m0/s1.
What are the key properties of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one?
(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 322.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 40642251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).