(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine

C19H28N4 — CID 120770405

IUPAC(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1cc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(C(C)(C)C)n1
InChIInChI=1S/C19H28N4/c1-19(2,3)18-15(10-22(4)21-18)11-23-12-16(17(20)13-23)14-8-6-5-7-9-14/h5-10,16-17H,11-13,20H2,1-4H3/t16-,17+/m0/s1
InChIKeyZIKKHBVKWBTMGN-DLBZAZTESA-N
MW312.46 g/mol
LogP2.64
Rot. Bonds3

About (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120770405) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120770405
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1cc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(C(C)(C)C)n1
InChIInChI=1S/C19H28N4/c1-19(2,3)18-15(10-22(4)21-18)11-23-12-16(17(20)13-23)14-8-6-5-7-9-14/h5-10,16-17H,11-13,20H2,1-4H3/t16-,17+/m0/s1
InChIKeyZIKKHBVKWBTMGN-DLBZAZTESA-N
XLogP2.64
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909656
(3S,4R)-1-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770095
(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770420
(3S,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770086
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769743
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
CID 120761553
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120770405) is (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine is Cn1cc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(C(C)(C)C)n1.
What is the InChIKey of (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is ZIKKHBVKWBTMGN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N4/c1-19(2,3)18-15(10-22(4)21-18)11-23-12-16(17(20)13-23)14-8-6-5-7-9-14/h5-10,16-17H,11-13,20H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 312.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120770405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).