N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine

C16H20BrN3O — CID 116802340

IUPACN-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
SMILESCC(C)n1cc(Oc2cc(Br)ccc2CNC2CC2)cn1
InChIInChI=1S/C16H20BrN3O/c1-11(2)20-10-15(9-19-20)21-16-7-13(17)4-3-12(16)8-18-14-5-6-14/h3-4,7,9-11,14,18H,5-6,8H2,1-2H3
InChIKeyKLGBANSKIDHPRG-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.27
Rot. Bonds6

About N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine

N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine (PubChem CID 116802340) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
PubChem CID116802340
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC NameN-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
SMILESCC(C)n1cc(Oc2cc(Br)ccc2CNC2CC2)cn1
InChIInChI=1S/C16H20BrN3O/c1-11(2)20-10-15(9-19-20)21-16-7-13(17)4-3-12(16)8-18-14-5-6-14/h3-4,7,9-11,14,18H,5-6,8H2,1-2H3
InChIKeyKLGBANSKIDHPRG-UHFFFAOYSA-N
XLogP4.27
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
N-[[6-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxy-3-pyridinyl]methyl]cyclopropanamine
CID 116803040
N-[[4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 116802391
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
N-[[3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxy-4-pyridinyl]methyl]cyclopropanamine
CID 105391780
N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 106533566
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
N-[[4-(5-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 107285110
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
N-[[4-(4-bromophenoxy)-6-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 81250499

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine (CID 116802340) is N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine is CC(C)n1cc(Oc2cc(Br)ccc2CNC2CC2)cn1.
What is the InChIKey of N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine?
The InChIKey is KLGBANSKIDHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-11(2)20-10-15(9-19-20)21-16-7-13(17)4-3-12(16)8-18-14-5-6-14/h3-4,7,9-11,14,18H,5-6,8H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine?
N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine has a molecular weight of 350.26 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 116802340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).