1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride

C15H18BrClN4O — CID 120747399

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cn2cc(Br)cn2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17BrN4O.ClH/c16-12-6-18-20(7-12)10-15(21)19-8-13(14(17)9-19)11-4-2-1-3-5-11;/h1-7,13-14H,8-10,17H2;1H/t13-,14+;/m0./s1
InChIKeyAQMGYRQKIVTISX-LMRHVHIWSA-N
MW385.69 g/mol
LogP2.02
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride (PubChem CID 120747399) has the molecular formula C15H18BrClN4O and a molecular weight of 385.69 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride
PubChem CID120747399
Molecular FormulaC15H18BrClN4O
Molecular Weight385.69 g/mol
Exact Mass384.04
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cn2cc(Br)cn2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17BrN4O.ClH/c16-12-6-18-20(7-12)10-15(21)19-8-13(14(17)9-19)11-4-2-1-3-5-11;/h1-7,13-14H,8-10,17H2;1H/t13-,14+;/m0./s1
InChIKeyAQMGYRQKIVTISX-LMRHVHIWSA-N
XLogP2.02
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
CID 120748083
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118568
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120746396

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride (CID 120747399) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)Cn2cc(Br)cn2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride?
The InChIKey is AQMGYRQKIVTISX-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H17BrN4O.ClH/c16-12-6-18-20(7-12)10-15(21)19-8-13(14(17)9-19)11-4-2-1-3-5-11;/h1-7,13-14H,8-10,17H2;1H/t13-,14+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride has a molecular weight of 385.69 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120747399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).