4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one

C13H16BrN3O — CID 103995339

IUPAC4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(Cc2ccccc2Br)c(=O)c1N
InChIInChI=1S/C13H16BrN3O/c1-2-5-11-12(15)13(18)17(16-11)8-9-6-3-4-7-10(9)14/h3-4,6-7,16H,2,5,8,15H2,1H3
InChIKeyKSXSSUCRKOQZIN-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.52
Rot. Bonds4

About 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one

4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 103995339) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one
PubChem CID103995339
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(Cc2ccccc2Br)c(=O)c1N
InChIInChI=1S/C13H16BrN3O/c1-2-5-11-12(15)13(18)17(16-11)8-9-6-3-4-7-10(9)14/h3-4,6-7,16H,2,5,8,15H2,1H3
InChIKeyKSXSSUCRKOQZIN-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one (CID 103995339) is 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(Cc2ccccc2Br)c(=O)c1N.
What is the InChIKey of 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is KSXSSUCRKOQZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-5-11-12(15)13(18)17(16-11)8-9-6-3-4-7-10(9)14/h3-4,6-7,16H,2,5,8,15H2,1H3.
What are the key properties of 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 310.19 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-bromophenyl)methyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 103995339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).