[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone

C24H28N4O — CID 120741987

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
SMILESCCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-2-23-21(14-26-28(23)15-18-9-5-3-6-10-18)24(29)27-16-20(13-25)22(17-27)19-11-7-4-8-12-19/h3-12,14,20,22H,2,13,15-17,25H2,1H3/t20-,22+/m1/s1
InChIKeyAQLKAABYAZZKPL-IRLDBZIGSA-N
MW388.52 g/mol
LogP3.31
Rot. Bonds6

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone (PubChem CID 120741987) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
PubChem CID120741987
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
SMILESCCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1Cc1ccccc1
InChIInChI=1S/C24H28N4O/c1-2-23-21(14-26-28(23)15-18-9-5-3-6-10-18)24(29)27-16-20(13-25)22(17-27)19-11-7-4-8-12-19/h3-12,14,20,22H,2,13,15-17,25H2,1H3/t20-,22+/m1/s1
InChIKeyAQLKAABYAZZKPL-IRLDBZIGSA-N
XLogP3.31
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
CID 120742000
(1-benzyl-5-ethylpyrazol-4-yl)-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589891
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
1-(1-benzyl-5-ethylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 78874114
(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978605
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 120741839
(1-benzyl-5-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 119402258
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
CID 120746298
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 120743708
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 120742263
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone (CID 120741987) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone is CCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1Cc1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone?
The InChIKey is AQLKAABYAZZKPL-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H28N4O/c1-2-23-21(14-26-28(23)15-18-9-5-3-6-10-18)24(29)27-16-20(13-25)22(17-27)19-11-7-4-8-12-19/h3-12,14,20,22H,2,13,15-17,25H2,1H3/t20-,22+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone has a molecular weight of 388.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 120741987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).