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

C12H16F2N4O2 — CID 40642230

IUPAC(2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)[C@H](C)n2ccc(C)n2)[C@](O)(C(F)F)C1
InChIInChI=1S/C12H16F2N4O2/c1-7-4-5-17(15-7)9(3)10(19)18-12(20,11(13)14)6-8(2)16-18/h4-5,9,11,20H,6H2,1-3H3/t9-,12+/m0/s1
InChIKeyUAVPEJBDKHFOGC-JOYOIKCWSA-N
MW286.28 g/mol
LogP1.31
Rot. Bonds3

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

(2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 40642230) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID40642230
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)[C@H](C)n2ccc(C)n2)[C@](O)(C(F)F)C1
InChIInChI=1S/C12H16F2N4O2/c1-7-4-5-17(15-7)9(3)10(19)18-12(20,11(13)14)6-8(2)16-18/h4-5,9,11,20H,6H2,1-3H3/t9-,12+/m0/s1
InChIKeyUAVPEJBDKHFOGC-JOYOIKCWSA-N
XLogP1.31
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one (CID 40642230) is (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one is CC1=NN(C(=O)[C@H](C)n2ccc(C)n2)[C@](O)(C(F)F)C1.
What is the InChIKey of (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is UAVPEJBDKHFOGC-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-7-4-5-17(15-7)9(3)10(19)18-12(20,11(13)14)6-8(2)16-18/h4-5,9,11,20H,6H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
(2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 286.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 40642230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).