2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid

C20H15N3O4 — CID 168517900

IUPAC2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2C(=O)O)n1
InChIInChI=1S/C20H15N3O4/c1-11-9-12(2)23(21-11)17-8-7-13(10-16(17)20(26)27)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-10H,1-2H3,(H,26,27)
InChIKeySTLQOSZARMLNCP-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.99
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid

2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 168517900) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID168517900
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2C(=O)O)n1
InChIInChI=1S/C20H15N3O4/c1-11-9-12(2)23(21-11)17-8-7-13(10-16(17)20(26)27)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-10H,1-2H3,(H,26,27)
InChIKeySTLQOSZARMLNCP-UHFFFAOYSA-N
XLogP2.99
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-5-hydroxybenzoic acid
CID 84695435
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
carbonic acid;2-(3,5-dimethylpyrazol-1-yl)phenol
CID 118510416
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168518996
2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518087
2-(3,5-dimethylpyrazol-1-yl)phenol
CID 761553
methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate
CID 61311497
2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 28602187
2-(1-acetyl-2,3-dihydroindol-6-yl)isoindole-1,3-dione
CID 168516279

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 168517900) is 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid is Cc1cc(C)n(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2C(=O)O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is STLQOSZARMLNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-11-9-12(2)23(21-11)17-8-7-13(10-16(17)20(26)27)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-10H,1-2H3,(H,26,27).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 361.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 168517900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).