4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one

C12H14BrN3O — CID 115068733

IUPAC4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one
SMILESNCCCc1c[nH]n(-c2ccccc2Br)c1=O
InChIInChI=1S/C12H14BrN3O/c13-10-5-1-2-6-11(10)16-12(17)9(8-15-16)4-3-7-14/h1-2,5-6,8,15H,3-4,7,14H2
InChIKeyVTKQVPKLFOFOGG-UHFFFAOYSA-N
MW296.17 g/mol
LogP1.82
Rot. Bonds4

About 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one

4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one (PubChem CID 115068733) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one
PubChem CID115068733
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one
SMILESNCCCc1c[nH]n(-c2ccccc2Br)c1=O
InChIInChI=1S/C12H14BrN3O/c13-10-5-1-2-6-11(10)16-12(17)9(8-15-16)4-3-7-14/h1-2,5-6,8,15H,3-4,7,14H2
InChIKeyVTKQVPKLFOFOGG-UHFFFAOYSA-N
XLogP1.82
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-2-(2-fluorophenyl)-1H-pyrazol-3-one
CID 83896489
2-[2-(2-bromophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 115068738
4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123340
4-(3-aminopropyl)-1-(2-bromophenyl)pyrazol-5-amine
CID 115069448
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79224848
4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123339
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
CID 117123073
4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068896
3-(3-aminopropyl)-1-ethylpyridin-2-one
CID 105438966
4-(2-pyrazol-1-ylphenyl)butan-1-amine
CID 117307081
2-phenyl-4-prop-2-enyl-1H-pyrazol-3-one
CID 91335498

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one (CID 115068733) is 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one is NCCCc1c[nH]n(-c2ccccc2Br)c1=O.
What is the InChIKey of 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one?
The InChIKey is VTKQVPKLFOFOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-10-5-1-2-6-11(10)16-12(17)9(8-15-16)4-3-7-14/h1-2,5-6,8,15H,3-4,7,14H2.
What are the key properties of 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one?
4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one has a molecular weight of 296.17 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 115068733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).