3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one

C12H18BrN3O — CID 114671070

IUPAC3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
SMILESCC(C)n1ncc(Br)c1C(=O)CC(N)C1CC1
InChIInChI=1S/C12H18BrN3O/c1-7(2)16-12(9(13)6-15-16)11(17)5-10(14)8-3-4-8/h6-8,10H,3-5,14H2,1-2H3
InChIKeyZGUFYPJCOVUBLW-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.54
Rot. Bonds5

About 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one

3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one (PubChem CID 114671070) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
PubChem CID114671070
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
SMILESCC(C)n1ncc(Br)c1C(=O)CC(N)C1CC1
InChIInChI=1S/C12H18BrN3O/c1-7(2)16-12(9(13)6-15-16)11(17)5-10(14)8-3-4-8/h6-8,10H,3-5,14H2,1-2H3
InChIKeyZGUFYPJCOVUBLW-UHFFFAOYSA-N
XLogP2.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one?
The IUPAC name of 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one (CID 114671070) is 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one.
What is the SMILES notation for 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one?
The canonical SMILES for 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one is CC(C)n1ncc(Br)c1C(=O)CC(N)C1CC1.
What is the InChIKey of 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one?
The InChIKey is ZGUFYPJCOVUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-7(2)16-12(9(13)6-15-16)11(17)5-10(14)8-3-4-8/h6-8,10H,3-5,14H2,1-2H3.
What are the key properties of 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one?
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one is sourced from PubChem (CID 114671070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).