(3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C22H27ClN4 — CID 120846814

IUPAC(3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(-c2ccnn2C)c1.Cl
InChIInChI=1S/C22H26N4.ClH/c1-16-8-9-18(19(12-16)22-10-11-24-25(22)2)13-26-14-20(21(23)15-26)17-6-4-3-5-7-17;/h3-12,20-21H,13-15,23H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyZPIONLALJCKQFO-JUDYQFGCSA-N
MW382.94 g/mol
LogP3.74
Rot. Bonds4

About (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120846814) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120846814
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC Name(3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(-c2ccnn2C)c1.Cl
InChIInChI=1S/C22H26N4.ClH/c1-16-8-9-18(19(12-16)22-10-11-24-25(22)2)13-26-14-20(21(23)15-26)17-6-4-3-5-7-17;/h3-12,20-21H,13-15,23H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyZPIONLALJCKQFO-JUDYQFGCSA-N
XLogP3.74
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]piperidin-4-amine
CID 120834498
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
N-[[1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]piperidin-4-yl]methyl]ethanamine
CID 120842600
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761019
(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770405
(3S,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770086
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120846814) is (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)c(-c2ccnn2C)c1.Cl.
What is the InChIKey of (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is ZPIONLALJCKQFO-JUDYQFGCSA-N. The full InChI is InChI=1S/C22H26N4.ClH/c1-16-8-9-18(19(12-16)22-10-11-24-25(22)2)13-26-14-20(21(23)15-26)17-6-4-3-5-7-17;/h3-12,20-21H,13-15,23H2,1-2H3;1H/t20-,21+;/m0./s1.
What are the key properties of (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-methyl-2-(2-methylpyrazol-3-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).