1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

C17H18ClN3O3 — CID 71974186

IUPAC1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CC(Cc3cnn(C)c3)C2=O)c(Cl)c1
InChIInChI=1S/C17H18ClN3O3/c1-20-9-11(8-19-20)5-13-6-16(22)21(17(13)23)10-12-3-4-14(24-2)7-15(12)18/h3-4,7-9,13H,5-6,10H2,1-2H3
InChIKeyJYMNMXUWXLYTSK-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.20
Rot. Bonds5

About 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 71974186) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID71974186
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CC(Cc3cnn(C)c3)C2=O)c(Cl)c1
InChIInChI=1S/C17H18ClN3O3/c1-20-9-11(8-19-20)5-13-6-16(22)21(17(13)23)10-12-3-4-14(24-2)7-15(12)18/h3-4,7-9,13H,5-6,10H2,1-2H3
InChIKeyJYMNMXUWXLYTSK-UHFFFAOYSA-N
XLogP2.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(Difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71984739
1-[[4-(Difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 72113008
8-[(4-Methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 118745240
(5S)-3-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 97090162
(2R)-N-[(3-chloro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylpyrazol-3-yl)propanamide
CID 164633364
1-[(2-chlorophenyl)methyl]-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 18132102
1-[(2-chlorophenyl)methyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 18132105
1-[(3-Fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71867072
(3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 95901213
(3R)-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 95901222
(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 96521534
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98206130

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 71974186) is 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)CC(Cc3cnn(C)c3)C2=O)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is JYMNMXUWXLYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-20-9-11(8-19-20)5-13-6-16(22)21(17(13)23)10-12-3-4-14(24-2)7-15(12)18/h3-4,7-9,13H,5-6,10H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 347.80 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 71974186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).