N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine

C14H17Br2N3O — CID 43435057

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCOc1c(Br)cc(Br)cc1CNC(C)Cn1cccn1
InChIInChI=1S/C14H17Br2N3O/c1-10(9-19-5-3-4-18-19)17-8-11-6-12(15)7-13(16)14(11)20-2/h3-7,10,17H,8-9H2,1-2H3
InChIKeyOVJZLFZEZTUUHI-UHFFFAOYSA-N
MW403.12 g/mol
LogP3.60
Rot. Bonds6

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine (PubChem CID 43435057) has the molecular formula C14H17Br2N3O and a molecular weight of 403.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
PubChem CID43435057
Molecular FormulaC14H17Br2N3O
Molecular Weight403.12 g/mol
Exact Mass400.97
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCOc1c(Br)cc(Br)cc1CNC(C)Cn1cccn1
InChIInChI=1S/C14H17Br2N3O/c1-10(9-19-5-3-4-18-19)17-8-11-6-12(15)7-13(16)14(11)20-2/h3-7,10,17H,8-9H2,1-2H3
InChIKeyOVJZLFZEZTUUHI-UHFFFAOYSA-N
XLogP3.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine (CID 43435057) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine is COc1c(Br)cc(Br)cc1CNC(C)Cn1cccn1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is OVJZLFZEZTUUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3O/c1-10(9-19-5-3-4-18-19)17-8-11-6-12(15)7-13(16)14(11)20-2/h3-7,10,17H,8-9H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 403.12 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 43435057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).