(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one

C14H16BrN3O — CID 104891130

IUPAC(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
SMILESCc1nn(C)c(CC(=O)[C@H](N)c2ccccc2)c1Br
InChIInChI=1S/C14H16BrN3O/c1-9-13(15)11(18(2)17-9)8-12(19)14(16)10-6-4-3-5-7-10/h3-7,14H,8,16H2,1-2H3/t14-/m1/s1
InChIKeyIJPGMFMVHKJQDQ-CQSZACIVSA-N
MW322.21 g/mol
LogP2.30
Rot. Bonds4

About (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one

(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one (PubChem CID 104891130) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one.

Molecular Properties

Compound Name(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
PubChem CID104891130
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
SMILESCc1nn(C)c(CC(=O)[C@H](N)c2ccccc2)c1Br
InChIInChI=1S/C14H16BrN3O/c1-9-13(15)11(18(2)17-9)8-12(19)14(16)10-6-4-3-5-7-10/h3-7,14H,8,16H2,1-2H3/t14-/m1/s1
InChIKeyIJPGMFMVHKJQDQ-CQSZACIVSA-N
XLogP2.30
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
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4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
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4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
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2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-methylindazol-3-yl)ethanone
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1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone
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(1R)-1-amino-1-phenyl-3-pyridin-4-ylpropan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one?
The IUPAC name of (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one (CID 104891130) is (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one.
What is the SMILES notation for (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one?
The canonical SMILES for (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one is Cc1nn(C)c(CC(=O)[C@H](N)c2ccccc2)c1Br.
What is the InChIKey of (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one?
The InChIKey is IJPGMFMVHKJQDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-13(15)11(18(2)17-9)8-12(19)14(16)10-6-4-3-5-7-10/h3-7,14H,8,16H2,1-2H3/t14-/m1/s1.
What are the key properties of (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one?
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one has a molecular weight of 322.21 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one is sourced from PubChem (CID 104891130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).