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

C12H10BrClF4N2O2 — CID 126460303

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H9BrF4N2O2.ClH/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;1H
InChIKeyWYMNBBVKJYUFIU-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.29
Rot. Bonds3

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride (PubChem CID 126460303) has the molecular formula C12H10BrClF4N2O2 and a molecular weight of 405.57 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride
PubChem CID126460303
Molecular FormulaC12H10BrClF4N2O2
Molecular Weight405.57 g/mol
Exact Mass403.96
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C12H9BrF4N2O2.ClH/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;1H
InChIKeyWYMNBBVKJYUFIU-UHFFFAOYSA-N
XLogP3.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3,4-dimethylphenyl)methanone
CID 4142117
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(furan-2-yl)methanone
CID 842848
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4657057
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
CID 27516207
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]phenyl]methanone
CID 4766137
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
CID 998866
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 40646327
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-naphthalen-1-ylmethanone
CID 40729524
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-ethoxyphenyl)methanone
CID 40607206
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 999299
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
CID 40737946

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride (CID 126460303) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is WYMNBBVKJYUFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2O2.ClH/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;1H.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone;hydrochloride has a molecular weight of 405.57 g/mol, XLogP of 3.29, 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;hydrochloride is sourced from PubChem (CID 126460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).