(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine

C15H20BrN3 — CID 81358937

IUPAC(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCn1nc(C)cc1CN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3/c1-4-19-15(9-11(2)18-19)10-17-12(3)13-5-7-14(16)8-6-13/h5-9,12,17H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyYCSNUCCGDHKORJ-LBPRGKRZSA-N
MW322.25 g/mol
LogP3.82
Rot. Bonds5

About (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 81358937) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID81358937
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCn1nc(C)cc1CN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3/c1-4-19-15(9-11(2)18-19)10-17-12(3)13-5-7-14(16)8-6-13/h5-9,12,17H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyYCSNUCCGDHKORJ-LBPRGKRZSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359395
(1S)-1-(4-bromophenyl)-N-[(1-ethylpyrrol-2-yl)methyl]ethanamine
CID 81359776
(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 83088989
(1S)-1-(4-bromophenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 81359377
(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81376018
(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79025656
5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79443805
(1S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410726
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359014
1-(2,5-dibromophenyl)-N-ethyl-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002758
(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81360176

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine (CID 81358937) is (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine is CCn1nc(C)cc1CN[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is YCSNUCCGDHKORJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-4-19-15(9-11(2)18-19)10-17-12(3)13-5-7-14(16)8-6-13/h5-9,12,17H,4,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 322.25 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81358937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).