4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one

C13H16BrN3O — CID 61270601

IUPAC4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one
SMILESCCc1c(N)c(=O)n(-c2cccc(Br)c2)n1CC
InChIInChI=1S/C13H16BrN3O/c1-3-11-12(15)13(18)17(16(11)4-2)10-7-5-6-9(14)8-10/h5-8H,3-4,15H2,1-2H3
InChIKeyGTWVIDDNAOLSCF-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.57
Rot. Bonds3

About 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one

4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one (PubChem CID 61270601) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one
PubChem CID61270601
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one
SMILESCCc1c(N)c(=O)n(-c2cccc(Br)c2)n1CC
InChIInChI=1S/C13H16BrN3O/c1-3-11-12(15)13(18)17(16(11)4-2)10-7-5-6-9(14)8-10/h5-8H,3-4,15H2,1-2H3
InChIKeyGTWVIDDNAOLSCF-UHFFFAOYSA-N
XLogP2.57
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one?
The IUPAC name of 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one (CID 61270601) is 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one is CCc1c(N)c(=O)n(-c2cccc(Br)c2)n1CC.
What is the InChIKey of 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one?
The InChIKey is GTWVIDDNAOLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-11-12(15)13(18)17(16(11)4-2)10-7-5-6-9(14)8-10/h5-8H,3-4,15H2,1-2H3.
What are the key properties of 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one?
4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one has a molecular weight of 310.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one is sourced from PubChem (CID 61270601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).