(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone

C12H13BrN2O2 — CID 2844992

IUPAC(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone
SMILESCC1=NN(C(=O)c2cccc(Br)c2)C(C)(O)C1
InChIInChI=1S/C12H13BrN2O2/c1-8-7-12(2,17)15(14-8)11(16)9-4-3-5-10(13)6-9/h3-6,17H,7H2,1-2H3
InChIKeyHUDLDHITSOUPMY-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.38
Rot. Bonds1

About (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone

(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone (PubChem CID 2844992) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone
PubChem CID2844992
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone
SMILESCC1=NN(C(=O)c2cccc(Br)c2)C(C)(O)C1
InChIInChI=1S/C12H13BrN2O2/c1-8-7-12(2,17)15(14-8)11(16)9-4-3-5-10(13)6-9/h3-6,17H,7H2,1-2H3
InChIKeyHUDLDHITSOUPMY-UHFFFAOYSA-N
XLogP2.38
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.38
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
3-bromo-N'-(1-methyl-4-pentenylidene)benzohydrazide
CID 5331459
3-bromo-N'-(1-methylpentylidene)benzohydrazide
CID 5331479
3-bromo-N'-cyclopentylidenebenzohydrazide
CID 792227
[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 2859494
(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
CID 2844994
(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
CID 2860099
1-(4-bromobenzoyl)-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884136
(3-bromophenyl)-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3115676
ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 3127009
1-(2-bromobenzoyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884856
(3-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2845022

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone?
The IUPAC name of (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone (CID 2844992) is (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone is CC1=NN(C(=O)c2cccc(Br)c2)C(C)(O)C1.
What is the InChIKey of (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone?
The InChIKey is HUDLDHITSOUPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-7-12(2,17)15(14-8)11(16)9-4-3-5-10(13)6-9/h3-6,17H,7H2,1-2H3.
What are the key properties of (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone?
(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone has a molecular weight of 297.15 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone is sourced from PubChem (CID 2844992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).