[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine

C17H23BrN4 — CID 120846709

IUPAC[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCc1nn(C)c(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1Br
InChIInChI=1S/C17H23BrN4/c1-12-17(18)16(21(2)20-12)11-22-9-14(8-19)15(10-22)13-6-4-3-5-7-13/h3-7,14-15H,8-11,19H2,1-2H3/t14-,15+/m1/s1
InChIKeyDRUIUVLUJFQNKO-CABCVRRESA-N
MW363.30 g/mol
LogP2.67
Rot. Bonds4

About [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120846709) has the molecular formula C17H23BrN4 and a molecular weight of 363.30 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120846709
Molecular FormulaC17H23BrN4
Molecular Weight363.30 g/mol
Exact Mass362.11
IUPAC Name[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCc1nn(C)c(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1Br
InChIInChI=1S/C17H23BrN4/c1-12-17(18)16(21(2)20-12)11-22-9-14(8-19)15(10-22)13-6-4-3-5-7-13/h3-7,14-15H,8-11,19H2,1-2H3/t14-,15+/m1/s1
InChIKeyDRUIUVLUJFQNKO-CABCVRRESA-N
XLogP2.67
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine with MolForge

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Related Compounds

[(3R,4R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769189
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
[(3R,4R)-1-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769600
[(3R,4R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769604
[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769175
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758486
[(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769359
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759254
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120846709) is [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine is Cc1nn(C)c(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1Br.
What is the InChIKey of [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is DRUIUVLUJFQNKO-CABCVRRESA-N. The full InChI is InChI=1S/C17H23BrN4/c1-12-17(18)16(21(2)20-12)11-22-9-14(8-19)15(10-22)13-6-4-3-5-7-13/h3-7,14-15H,8-11,19H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 363.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120846709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).