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

C12H9BrF4N2O2 — CID 4119354

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H9BrF4N2O2/c13-7-3-1-6(2-4-7)10(20)19-12(21,11(16)17)5-8(18-19)9(14)15/h1-4,9,11,21H,5H2
InChIKeyHCOIFXIFHZTNHV-UHFFFAOYSA-N
MW369.11 g/mol
LogP2.87
Rot. Bonds3

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone (PubChem CID 4119354) has the molecular formula C12H9BrF4N2O2 and a molecular weight of 369.11 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
PubChem CID4119354
Molecular FormulaC12H9BrF4N2O2
Molecular Weight369.11 g/mol
Exact Mass367.98
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H9BrF4N2O2/c13-7-3-1-6(2-4-7)10(20)19-12(21,11(16)17)5-8(18-19)9(14)15/h1-4,9,11,21H,5H2
InChIKeyHCOIFXIFHZTNHV-UHFFFAOYSA-N
XLogP2.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone (CID 4119354) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)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]-(4-bromophenyl)methanone?
The InChIKey is HCOIFXIFHZTNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2O2/c13-7-3-1-6(2-4-7)10(20)19-12(21,11(16)17)5-8(18-19)9(14)15/h1-4,9,11,21H,5H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone has a molecular weight of 369.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 4119354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).