4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one

C12H14BrN3O2 — CID 55063173

IUPAC4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one
SMILESCOCc1c(N)c(=O)n(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C12H14BrN3O2/c1-15-10(7-18-2)11(14)12(17)16(15)9-5-3-8(13)4-6-9/h3-6H,7,14H2,1-2H3
InChIKeyPPCZSYOMSMUZJE-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.67
Rot. Bonds3

About 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one

4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one (PubChem CID 55063173) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one
PubChem CID55063173
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one
SMILESCOCc1c(N)c(=O)n(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C12H14BrN3O2/c1-15-10(7-18-2)11(14)12(17)16(15)9-5-3-8(13)4-6-9/h3-6H,7,14H2,1-2H3
InChIKeyPPCZSYOMSMUZJE-UHFFFAOYSA-N
XLogP1.67
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one (CID 55063173) is 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one is COCc1c(N)c(=O)n(-c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one?
The InChIKey is PPCZSYOMSMUZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-15-10(7-18-2)11(14)12(17)16(15)9-5-3-8(13)4-6-9/h3-6H,7,14H2,1-2H3.
What are the key properties of 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one?
4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one has a molecular weight of 312.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one is sourced from PubChem (CID 55063173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).