[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine

C14H16Br3N3O — CID 107741444

IUPAC[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine
SMILESCCn1nc(C)c(Br)c1COc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C14H16Br3N3O/c1-3-20-12(13(17)8(2)19-20)7-21-14-10(15)4-9(6-18)5-11(14)16/h4-5H,3,6-7,18H2,1-2H3
InChIKeyMVPROVQRKBPKJX-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.54
Rot. Bonds5

About [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine

[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine (PubChem CID 107741444) has the molecular formula C14H16Br3N3O and a molecular weight of 482.01 g/mol. Its IUPAC name is [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine
PubChem CID107741444
Molecular FormulaC14H16Br3N3O
Molecular Weight482.01 g/mol
Exact Mass478.88
IUPAC Name[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine
SMILESCCn1nc(C)c(Br)c1COc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C14H16Br3N3O/c1-3-20-12(13(17)8(2)19-20)7-21-14-10(15)4-9(6-18)5-11(14)16/h4-5H,3,6-7,18H2,1-2H3
InChIKeyMVPROVQRKBPKJX-UHFFFAOYSA-N
XLogP4.54
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine (CID 107741444) is [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine is CCn1nc(C)c(Br)c1COc1c(Br)cc(CN)cc1Br.
What is the InChIKey of [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine?
The InChIKey is MVPROVQRKBPKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br3N3O/c1-3-20-12(13(17)8(2)19-20)7-21-14-10(15)4-9(6-18)5-11(14)16/h4-5H,3,6-7,18H2,1-2H3.
What are the key properties of [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine?
[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine has a molecular weight of 482.01 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 107741444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).