4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one

C14H18BrN3O2 — CID 63276524

IUPAC4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one
SMILESCCn1c(COC)c(N)c(=O)n1Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-3-17-12(9-20-2)13(16)14(19)18(17)8-10-5-4-6-11(15)7-10/h4-7H,3,8-9,16H2,1-2H3
InChIKeyKZEGWRMWPMJZEM-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.21
Rot. Bonds5

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

4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one (PubChem CID 63276524) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one
PubChem CID63276524
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one
SMILESCCn1c(COC)c(N)c(=O)n1Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-3-17-12(9-20-2)13(16)14(19)18(17)8-10-5-4-6-11(15)7-10/h4-7H,3,8-9,16H2,1-2H3
InChIKeyKZEGWRMWPMJZEM-UHFFFAOYSA-N
XLogP2.21
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-butyl-1-ethyl-5-(methoxymethyl)pyrazol-3-one
CID 62319351
4-amino-2-ethyl-5-(methoxymethyl)-1-methylpyrazol-3-one
CID 62319722
4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one
CID 61270601
4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one
CID 55063173
4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 103995330
4-amino-2-(3-bromophenyl)-1-ethyl-5-propylpyrazol-3-one
CID 61270403
4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
CID 63278592
4-amino-2-[(3-bromophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 113363200
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
CID 63276802
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 79218895

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
The IUPAC name of 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one (CID 63276524) is 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
The canonical SMILES for 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one is CCn1c(COC)c(N)c(=O)n1Cc1cccc(Br)c1.
What is the InChIKey of 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
The InChIKey is KZEGWRMWPMJZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-3-17-12(9-20-2)13(16)14(19)18(17)8-10-5-4-6-11(15)7-10/h4-7H,3,8-9,16H2,1-2H3.
What are the key properties of 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one?
4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one has a molecular weight of 340.22 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one is sourced from PubChem (CID 63276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).