N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine

C15H18BrN3O — CID 65326635

IUPACN-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
SMILESCOc1ccc(Br)c(Cn2cc(CNC3CC3)cn2)c1
InChIInChI=1S/C15H18BrN3O/c1-20-14-4-5-15(16)12(6-14)10-19-9-11(8-18-19)7-17-13-2-3-13/h4-6,8-9,13,17H,2-3,7,10H2,1H3
InChIKeyCMXSPYIOBYTADE-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.95
Rot. Bonds6

About N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine

N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 65326635) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID65326635
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
SMILESCOc1ccc(Br)c(Cn2cc(CNC3CC3)cn2)c1
InChIInChI=1S/C15H18BrN3O/c1-20-14-4-5-15(16)12(6-14)10-19-9-11(8-18-19)7-17-13-2-3-13/h4-6,8-9,13,17H,2-3,7,10H2,1H3
InChIKeyCMXSPYIOBYTADE-UHFFFAOYSA-N
XLogP2.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 66404154
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 65326686
N-[[1-[(5-bromo-3-pyridinyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 113455948
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 65326734
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 82930291
N-[[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 82871062
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
CID 62126333
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine (CID 65326635) is N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine is COc1ccc(Br)c(Cn2cc(CNC3CC3)cn2)c1.
What is the InChIKey of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is CMXSPYIOBYTADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-20-14-4-5-15(16)12(6-14)10-19-9-11(8-18-19)7-17-13-2-3-13/h4-6,8-9,13,17H,2-3,7,10H2,1H3.
What are the key properties of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine?
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 336.23 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65326635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).