4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one

C16H20BrN3O — CID 116598997

IUPAC4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
SMILESCc1nn(C)c(CC(=O)C(C)C(N)c2ccccc2)c1Br
InChIInChI=1S/C16H20BrN3O/c1-10(16(18)12-7-5-4-6-8-12)14(21)9-13-15(17)11(2)19-20(13)3/h4-8,10,16H,9,18H2,1-3H3
InChIKeyGZUHKCPQTOJLHO-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.94
Rot. Bonds5

About 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one

4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one (PubChem CID 116598997) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
PubChem CID116598997
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
SMILESCc1nn(C)c(CC(=O)C(C)C(N)c2ccccc2)c1Br
InChIInChI=1S/C16H20BrN3O/c1-10(16(18)12-7-5-4-6-8-12)14(21)9-13-15(17)11(2)19-20(13)3/h4-8,10,16H,9,18H2,1-3H3
InChIKeyGZUHKCPQTOJLHO-UHFFFAOYSA-N
XLogP2.94
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
CID 81007945
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66143066
4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
CID 116599027
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
CID 116599054
4-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methyl-4-phenylbutan-2-one
CID 116599023
4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
CID 104846442
4-amino-1-(2,5-dimethylphenyl)-3-methyl-4-phenylbutan-2-one
CID 116599033
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-methylindazol-3-yl)ethanone
CID 103124833
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
4-amino-1-imidazo[2,1-b][1,3]thiazol-6-yl-3-methyl-4-phenylbutan-2-one
CID 116599074

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one (CID 116598997) is 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one is Cc1nn(C)c(CC(=O)C(C)C(N)c2ccccc2)c1Br.
What is the InChIKey of 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one?
The InChIKey is GZUHKCPQTOJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-10(16(18)12-7-5-4-6-8-12)14(21)9-13-15(17)11(2)19-20(13)3/h4-8,10,16H,9,18H2,1-3H3.
What are the key properties of 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one?
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one has a molecular weight of 350.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one is sourced from PubChem (CID 116598997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).