(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine

C13H16BrN3O — CID 99820499

IUPAC(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2ccn[nH]2)c(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-9(15-8-10-5-6-16-17-10)12-4-3-11(18-2)7-13(12)14/h3-7,9,15H,8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyKNPBFSAAAXXPIT-VIFPVBQESA-N
MW310.20 g/mol
LogP3.03
Rot. Bonds5

About (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine

(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine (PubChem CID 99820499) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
PubChem CID99820499
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2ccn[nH]2)c(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-9(15-8-10-5-6-16-17-10)12-4-3-11(18-2)7-13(12)14/h3-7,9,15H,8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyKNPBFSAAAXXPIT-VIFPVBQESA-N
XLogP3.03
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 81370559
5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
CID 61285275
1-(2,4-dibromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 22483194
2-methoxy-4-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
CID 61284476
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
1-(6-methoxynaphthalen-2-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285857
3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 97336153
2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide
CID 119127821
1-(1,5-dimethylpyrazol-4-yl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 19625587
3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride
CID 171316039
1-(2,4-dimethoxyphenyl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 62328738
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine (CID 99820499) is (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine is COc1ccc([C@H](C)NCc2ccn[nH]2)c(Br)c1.
What is the InChIKey of (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The InChIKey is KNPBFSAAAXXPIT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(15-8-10-5-6-16-17-10)12-4-3-11(18-2)7-13(12)14/h3-7,9,15H,8H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine has a molecular weight of 310.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 99820499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).