2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione

C18H12ClN3O2 — CID 168518087

IUPAC2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)n1
InChIInChI=1S/C18H12ClN3O2/c1-11-8-9-21(20-11)16-7-6-12(10-15(16)19)22-17(23)13-4-2-3-5-14(13)18(22)24/h2-10H,1H3
InChIKeyKHFDHHYVESUWNA-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.63
Rot. Bonds2

About 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione

2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518087) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518087
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)n1
InChIInChI=1S/C18H12ClN3O2/c1-11-8-9-21(20-11)16-7-6-12(10-15(16)19)22-17(23)13-4-2-3-5-14(13)18(22)24/h2-10H,1H3
InChIKeyKHFDHHYVESUWNA-UHFFFAOYSA-N
XLogP3.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone
CID 62907633
2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione
CID 168517245
2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione
CID 24814229
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517900
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518299
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione
CID 168516879
2-chloro-4-(3-methylpyrazol-1-yl)benzoyl chloride
CID 22605446

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione (CID 168518087) is 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione is Cc1ccn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)n1.
What is the InChIKey of 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is KHFDHHYVESUWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c1-11-8-9-21(20-11)16-7-6-12(10-15(16)19)22-17(23)13-4-2-3-5-14(13)18(22)24/h2-10H,1H3.
What are the key properties of 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 337.77 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).