N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine

C13H22BrN3O — CID 114664518

IUPACN-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine
SMILESCOCCn1ncc(Br)c1CC(C)CNC1CC1
InChIInChI=1S/C13H22BrN3O/c1-10(8-15-11-3-4-11)7-13-12(14)9-16-17(13)5-6-18-2/h9-11,15H,3-8H2,1-2H3
InChIKeyOVUOADBHIXKIRD-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.22
Rot. Bonds8

About N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine

N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine (PubChem CID 114664518) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine
PubChem CID114664518
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine
SMILESCOCCn1ncc(Br)c1CC(C)CNC1CC1
InChIInChI=1S/C13H22BrN3O/c1-10(8-15-11-3-4-11)7-13-12(14)9-16-17(13)5-6-18-2/h9-11,15H,3-8H2,1-2H3
InChIKeyOVUOADBHIXKIRD-UHFFFAOYSA-N
XLogP2.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 114664544
N-[3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropyl]cyclopropanamine
CID 114664509
4-bromo-5-(3-bromobutyl)-1-(2-methoxyethyl)pyrazole
CID 114665364
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
N-[3-[2-(2-methoxyethyl)pyrazol-3-yl]-2-methylbutyl]cyclopropanamine
CID 114277862
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-methylpropan-1-amine
CID 114664479
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanamine
CID 114655524
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107191035
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-amine
CID 114663770
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropylethyl]hydrazine
CID 105254185
N-[3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylbutyl]cyclopropanamine
CID 114666856

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine?
The IUPAC name of N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine (CID 114664518) is N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine.
What is the SMILES notation for N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine?
The canonical SMILES for N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine is COCCn1ncc(Br)c1CC(C)CNC1CC1.
What is the InChIKey of N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine?
The InChIKey is OVUOADBHIXKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-10(8-15-11-3-4-11)7-13-12(14)9-16-17(13)5-6-18-2/h9-11,15H,3-8H2,1-2H3.
What are the key properties of N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine?
N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine has a molecular weight of 316.24 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropyl]cyclopropanamine is sourced from PubChem (CID 114664518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).