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

C16H21ClN4O — CID 120747957

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCCc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n[nH]1.Cl
InChIInChI=1S/C16H20N4O.ClH/c1-2-12-8-15(19-18-12)16(21)20-9-13(14(17)10-20)11-6-4-3-5-7-11;/h3-8,13-14H,2,9-10,17H2,1H3,(H,18,19);1H/t13-,14+;/m0./s1
InChIKeyDSXNFIVCHCBDTD-LMRHVHIWSA-N
MW320.82 g/mol
LogP1.96
Rot. Bonds3

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 120747957) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID120747957
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCCc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n[nH]1.Cl
InChIInChI=1S/C16H20N4O.ClH/c1-2-12-8-15(19-18-12)16(21)20-9-13(14(17)10-20)11-6-4-3-5-7-11;/h3-8,13-14H,2,9-10,17H2,1H3,(H,18,19);1H/t13-,14+;/m0./s1
InChIKeyDSXNFIVCHCBDTD-LMRHVHIWSA-N
XLogP1.96
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

(5-ethyl-1H-pyrazol-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 136579737
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 124569564
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 120746910
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120750022
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 120744184
(3S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119173853
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
CID 120749345

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 120747957) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride is CCc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n[nH]1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is DSXNFIVCHCBDTD-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H20N4O.ClH/c1-2-12-8-15(19-18-12)16(21)20-9-13(14(17)10-20)11-6-4-3-5-7-11;/h3-8,13-14H,2,9-10,17H2,1H3,(H,18,19);1H/t13-,14+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 1.96, 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]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120747957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).