2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride

C20H31Cl2N5O — CID 120762116

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride
SMILESCc1cc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)n(C(C)(C)C)n1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-14-10-18(25(23-14)20(2,3)4)22-19(26)13-24-11-16(17(21)12-24)15-8-6-5-7-9-15;;/h5-10,16-17H,11-13,21H2,1-4H3,(H,22,26);2*1H/t16-,17+;;/m0../s1
InChIKeyNTFDNPUIRCIQCK-UXHRTOHASA-N
MW428.41 g/mol
LogP3.16
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride (PubChem CID 120762116) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride
PubChem CID120762116
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride
SMILESCc1cc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)n(C(C)(C)C)n1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-14-10-18(25(23-14)20(2,3)4)22-19(26)13-24-11-16(17(21)12-24)15-8-6-5-7-9-15;;/h5-10,16-17H,11-13,21H2,1-4H3,(H,22,26);2*1H/t16-,17+;;/m0../s1
InChIKeyNTFDNPUIRCIQCK-UXHRTOHASA-N
XLogP3.16
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide
CID 120762117
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 120760391
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 120761700
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide;hydrochloride
CID 120762166
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride
CID 120760232
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(4-phenoxypiperidin-1-yl)acetamide
CID 47544876
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 120761267
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-bromophenyl)acetamide;hydrochloride
CID 120760737
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide;dihydrochloride
CID 120760755

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride (CID 120762116) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride is Cc1cc(NC(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)n(C(C)(C)C)n1.Cl.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride?
The InChIKey is NTFDNPUIRCIQCK-UXHRTOHASA-N. The full InChI is InChI=1S/C20H29N5O.2ClH/c1-14-10-18(25(23-14)20(2,3)4)22-19(26)13-24-11-16(17(21)12-24)15-8-6-5-7-9-15;;/h5-10,16-17H,11-13,21H2,1-4H3,(H,22,26);2*1H/t16-,17+;;/m0../s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-tert-butyl-5-methylpyrazol-3-yl)acetamide;dihydrochloride is sourced from PubChem (CID 120762116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).