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

C10H10F4N4O2 — CID 843916

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)n1
InChIInChI=1S/C10H10F4N4O2/c1-17-3-2-5(15-17)8(19)18-10(20,9(13)14)4-6(16-18)7(11)12/h2-3,7,9,20H,4H2,1H3/t10-/m0/s1
InChIKeyPXVPFIDHSHKZGA-JTQLQIEISA-N
MW294.21 g/mol
LogP0.84
Rot. Bonds3

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

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 843916) 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]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID843916
Molecular FormulaC10H10F4N4O2
Molecular Weight294.21 g/mol
Exact Mass294.07
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)n1
InChIInChI=1S/C10H10F4N4O2/c1-17-3-2-5(15-17)8(19)18-10(20,9(13)14)4-6(16-18)7(11)12/h2-3,7,9,20H,4H2,1H3/t10-/m0/s1
InChIKeyPXVPFIDHSHKZGA-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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Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 843916) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)n1.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is PXVPFIDHSHKZGA-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10F4N4O2/c1-17-3-2-5(15-17)8(19)18-10(20,9(13)14)4-6(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]-(1-methylpyrazol-3-yl)methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-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]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 843916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).