4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid

C23H19N3O4 — CID 1016003

IUPAC4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESCc1c(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H19N3O4/c1-15-21(22(27)26(25(15)2)18-6-4-3-5-7-18)24-14-19-12-13-20(30-19)16-8-10-17(11-9-16)23(28)29/h3-14H,1-2H3,(H,28,29)/b24-14+
InChIKeySVICMBJWTPAFJF-ZVHZXABRSA-N
MW401.42 g/mol
LogP4.19
Rot. Bonds5

About 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid

4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid (PubChem CID 1016003) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
PubChem CID1016003
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESCc1c(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H19N3O4/c1-15-21(22(27)26(25(15)2)18-6-4-3-5-7-18)24-14-19-12-13-20(30-19)16-8-10-17(11-9-16)23(28)29/h3-14H,1-2H3,(H,28,29)/b24-14+
InChIKeySVICMBJWTPAFJF-ZVHZXABRSA-N
XLogP4.19
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid (CID 1016003) is 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid is Cc1c(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is SVICMBJWTPAFJF-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-15-21(22(27)26(25(15)2)18-6-4-3-5-7-18)24-14-19-12-13-20(30-19)16-8-10-17(11-9-16)23(28)29/h3-14H,1-2H3,(H,28,29)/b24-14+.
What are the key properties of 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid?
4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1016003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).