4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one

C13H16BrN3O — CID 117123340

IUPAC4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Br)c(=O)c1CCCN
InChIInChI=1S/C13H16BrN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8,15H2,1H3
InChIKeyBUTAUNIBARSGPZ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.13
Rot. Bonds4

About 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one

4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 117123340) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID117123340
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Br)c(=O)c1CCCN
InChIInChI=1S/C13H16BrN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8,15H2,1H3
InChIKeyBUTAUNIBARSGPZ-UHFFFAOYSA-N
XLogP2.13
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123339
4-(3-aminopropyl)-2-(2-bromophenyl)-1H-pyrazol-3-one
CID 115068733
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79224848
5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 91083231
4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
CID 117123073
2-(2,4-dichlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 134938574
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
2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 50888969
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
4-(3-aminopropyl)-1-(2-bromophenyl)pyrazol-5-amine
CID 115069448
4-(aminomethyl)-5-ethyl-2-(2-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123558

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one (CID 117123340) is 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2Br)c(=O)c1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is BUTAUNIBARSGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8,15H2,1H3.
What are the key properties of 4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one?
4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 310.19 g/mol, XLogP of 2.13, 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)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 117123340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).