(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

C15H19BrN4 — CID 120846799

IUPAC(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1ncc(Br)c1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H19BrN4/c1-19-15(13(16)7-18-19)10-20-8-12(14(17)9-20)11-5-3-2-4-6-11/h2-7,12,14H,8-10,17H2,1H3/t12-,14+/m0/s1
InChIKeyVXTBZNJJJCLPIF-GXTWGEPZSA-N
MW335.25 g/mol
LogP2.11
Rot. Bonds3

About (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120846799) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120846799
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1ncc(Br)c1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H19BrN4/c1-19-15(13(16)7-18-19)10-20-8-12(14(17)9-20)11-5-3-2-4-6-11/h2-7,12,14H,8-10,17H2,1H3/t12-,14+/m0/s1
InChIKeyVXTBZNJJJCLPIF-GXTWGEPZSA-N
XLogP2.11
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760521
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846709
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole
CID 130616658
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297
(3S,4R)-4-phenyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770504
(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770405

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120846799) is (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is Cn1ncc(Br)c1CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is VXTBZNJJJCLPIF-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-19-15(13(16)7-18-19)10-20-8-12(14(17)9-20)11-5-3-2-4-6-11/h2-7,12,14H,8-10,17H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 335.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120846799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).