[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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Related Compounds

(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3266848
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
2-Pyrazolin-5-ol, 5-(4-bromophenyl)-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 577012
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
1-(2-bromobenzoyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884856
3-Ethyl-1-(4-iodobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 615676
(3-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2845022
1-benzoyl-5-tert-butyl-3-(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2857673
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
(4-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869365
(3-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 2869481
1-(4-bromobenzoyl)-3-butyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3826563

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).