[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride

C17H20BrClN4O — CID 120748509

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2n[nH]c(C3CC3)c2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C17H19BrN4O.ClH/c18-14-15(11-6-7-11)20-21-16(14)17(23)22-8-12(13(19)9-22)10-4-2-1-3-5-10;/h1-5,11-13H,6-9,19H2,(H,20,21);1H/t12-,13+;/m0./s1
InChIKeyYCOUNLLVOGFOLS-JHEYCYPBSA-N
MW411.73 g/mol
LogP3.04
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 120748509) has the molecular formula C17H20BrClN4O and a molecular weight of 411.73 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID120748509
Molecular FormulaC17H20BrClN4O
Molecular Weight411.73 g/mol
Exact Mass410.05
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2n[nH]c(C3CC3)c2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C17H19BrN4O.ClH/c18-14-15(11-6-7-11)20-21-16(14)17(23)22-8-12(13(19)9-22)10-4-2-1-3-5-10;/h1-5,11-13H,6-9,19H2,(H,20,21);1H/t12-,13+;/m0./s1
InChIKeyYCOUNLLVOGFOLS-JHEYCYPBSA-N
XLogP3.04
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 52534001
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 120746910
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
CID 120749345
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 120747957
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 120746009
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120747084
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one
CID 120748398
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 120748509) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2n[nH]c(C3CC3)c2Br)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is YCOUNLLVOGFOLS-JHEYCYPBSA-N. The full InChI is InChI=1S/C17H19BrN4O.ClH/c18-14-15(11-6-7-11)20-21-16(14)17(23)22-8-12(13(19)9-22)10-4-2-1-3-5-10;/h1-5,11-13H,6-9,19H2,(H,20,21);1H/t12-,13+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 411.73 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120748509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).