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

C20H27ClN4O — CID 120935558

IUPAC(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCC1C(c2ccccc2)CCN1C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C20H26N4O.ClH/c1-14-17(15-6-4-3-5-7-15)8-9-24(14)20(25)19-12-21-11-18(19)16-10-22-23(2)13-16;/h3-7,10,13-14,17-19,21H,8-9,11-12H2,1-2H3;1H/t14?,17?,18-,19+;/m1./s1
InChIKeyQWYDIGCSGPCAFK-MLMRKFNBSA-N
MW374.92 g/mol
LogP2.55
Rot. Bonds3

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

(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120935558) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120935558
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCC1C(c2ccccc2)CCN1C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C20H26N4O.ClH/c1-14-17(15-6-4-3-5-7-15)8-9-24(14)20(25)19-12-21-11-18(19)16-10-22-23(2)13-16;/h3-7,10,13-14,17-19,21H,8-9,11-12H2,1-2H3;1H/t14?,17?,18-,19+;/m1./s1
InChIKeyQWYDIGCSGPCAFK-MLMRKFNBSA-N
XLogP2.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120934146
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 120942989
(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939752
(2,4-dimethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120934631
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120935558) is (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is CC1C(c2ccccc2)CCN1C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is QWYDIGCSGPCAFK-MLMRKFNBSA-N. The full InChI is InChI=1S/C20H26N4O.ClH/c1-14-17(15-6-4-3-5-7-15)8-9-24(14)20(25)19-12-21-11-18(19)16-10-22-23(2)13-16;/h3-7,10,13-14,17-19,21H,8-9,11-12H2,1-2H3;1H/t14?,17?,18-,19+;/m1./s1.
What are the key properties of (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 374.92 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120935558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).