3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid

C24H17ClN6O4 — CID 58313708

IUPAC3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
SMILESO=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C24H17ClN6O4/c25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b14-7+
InChIKeyFPZAHJKFOXBDFB-VGOFMYFVSA-N
MW488.89 g/mol
LogP4.00
Rot. Bonds6

About 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid

3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 58313708) has the molecular formula C24H17ClN6O4 and a molecular weight of 488.89 g/mol. Its IUPAC name is 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
PubChem CID58313708
Molecular FormulaC24H17ClN6O4
Molecular Weight488.89 g/mol
Exact Mass488.10
IUPAC Name3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
SMILESO=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C24H17ClN6O4/c25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b14-7+
InChIKeyFPZAHJKFOXBDFB-VGOFMYFVSA-N
XLogP4.00
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046
4-[(3-Chloro-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)amino]benzoic acid
CID 44448342
3-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 9551735
3-(2-(3-Acetamidophenylamino)-8-cyanopyrazolo[1,5-a][1,3,5]triazin-4-ylamino)benzoic acid
CID 44426771
4-(3-Chloroanilino)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 44561625
3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 875579
3-[2-[(3-Chlorobenzoyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]benzoic acid
CID 155532734
3-[[3-Cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzoic acid
CID 177648748
1-((4-Chlorophenyl)methyl)-6-phenyl-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acid
CID 4962897
1-((2-chlorophenyl)methyl)-6-phenyl-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acid
CID 16227655
3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845967

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (CID 58313708) is 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The InChIKey is FPZAHJKFOXBDFB-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H17ClN6O4/c25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b14-7+.
What are the key properties of 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 488.89 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 58313708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).