1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C17H22N4O — CID 120741767

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESNC[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H22N4O/c18-11-15-12-20(13-16(15)14-5-2-1-3-6-14)17(22)7-10-21-9-4-8-19-21/h1-6,8-9,15-16H,7,10-13,18H2/t15-,16+/m1/s1
InChIKeyMWNRBZWUWXRPLY-CVEARBPZSA-N
MW298.39 g/mol
LogP1.47
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 120741767) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID120741767
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESNC[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H22N4O/c18-11-15-12-20(13-16(15)14-5-2-1-3-6-14)17(22)7-10-21-9-4-8-19-21/h1-6,8-9,15-16H,7,10-13,18H2/t15-,16+/m1/s1
InChIKeyMWNRBZWUWXRPLY-CVEARBPZSA-N
XLogP1.47
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 120745481
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-5-oxopentanamide
CID 120745733
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one;hydrochloride
CID 120742640
2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 120745635
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 120741767) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is NC[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is MWNRBZWUWXRPLY-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N4O/c18-11-15-12-20(13-16(15)14-5-2-1-3-6-14)17(22)7-10-21-9-4-8-19-21/h1-6,8-9,15-16H,7,10-13,18H2/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 298.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 120741767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).