N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine

C14H24BrN3OS — CID 105184226

IUPACN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1(C)CCCS1
InChIInChI=1S/C14H24BrN3OS/c1-4-16-13(14(2)6-5-9-20-14)12-11(15)10-17-18(12)7-8-19-3/h10,13,16H,4-9H2,1-3H3
InChIKeyBCIVANQJWNOABR-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.23
Rot. Bonds7

About N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 105184226) has the molecular formula C14H24BrN3OS and a molecular weight of 362.34 g/mol. Its IUPAC name is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID105184226
Molecular FormulaC14H24BrN3OS
Molecular Weight362.34 g/mol
Exact Mass361.08
IUPAC NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1(C)CCCS1
InChIInChI=1S/C14H24BrN3OS/c1-4-16-13(14(2)6-5-9-20-14)12-11(15)10-17-18(12)7-8-19-3/h10,13,16H,4-9H2,1-3H3
InChIKeyBCIVANQJWNOABR-UHFFFAOYSA-N
XLogP3.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methyl]propan-1-amine
CID 114658581
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydrazinylmethyl]-N,N-dimethylcyclopentan-1-amine
CID 105242499
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-pyridin-4-ylmethyl]ethanamine
CID 114647235
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107191035
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylpentan-1-amine
CID 105042954
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1-methoxycyclohexyl)methyl]ethanamine
CID 114661811
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylcyclopentyl)methanamine
CID 105043022
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
N-[(1-methylpyrazol-3-yl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103134725
N-[(2-methylpyrazol-3-yl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105148565

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine (CID 105184226) is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CCOC)C1(C)CCCS1.
What is the InChIKey of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is BCIVANQJWNOABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3OS/c1-4-16-13(14(2)6-5-9-20-14)12-11(15)10-17-18(12)7-8-19-3/h10,13,16H,4-9H2,1-3H3.
What are the key properties of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine?
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 362.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 105184226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).