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

C9H8F4N4O2 — CID 4767532

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C9H8F4N4O2/c10-6(11)5-3-9(19,8(12)13)17(16-5)7(18)4-1-2-14-15-4/h1-2,6,8,19H,3H2,(H,14,15)
InChIKeyBPXSOCKTILAPFO-UHFFFAOYSA-N
MW280.18 g/mol
LogP0.83
Rot. Bonds3

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 4767532) has the molecular formula C9H8F4N4O2 and a molecular weight of 280.18 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID4767532
Molecular FormulaC9H8F4N4O2
Molecular Weight280.18 g/mol
Exact Mass280.06
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C9H8F4N4O2/c10-6(11)5-3-9(19,8(12)13)17(16-5)7(18)4-1-2-14-15-4/h1-2,6,8,19H,3H2,(H,14,15)
InChIKeyBPXSOCKTILAPFO-UHFFFAOYSA-N
XLogP0.83
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone (CID 4767532) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is BPXSOCKTILAPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N4O2/c10-6(11)5-3-9(19,8(12)13)17(16-5)7(18)4-1-2-14-15-4/h1-2,6,8,19H,3H2,(H,14,15).
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 280.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 4767532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).