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

C23H17ClN3O4- — CID 2254709

IUPAC2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate
SMILESCc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H18ClN3O4/c1-14-21(22(28)27(26(14)2)16-6-4-3-5-7-16)25-13-17-9-11-20(31-17)15-8-10-19(24)18(12-15)23(29)30/h3-13H,1-2H3,(H,29,30)/p-1/b25-13+
InChIKeyQKEDVWBZXBQINQ-DHRITJCHSA-M
MW434.86 g/mol
LogP3.51
Rot. Bonds5

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

2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate (PubChem CID 2254709) has the molecular formula C23H17ClN3O4- and a molecular weight of 434.86 g/mol. Its IUPAC name is 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate
PubChem CID2254709
Molecular FormulaC23H17ClN3O4-
Molecular Weight434.86 g/mol
Exact Mass434.09
IUPAC Name2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate
SMILESCc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H18ClN3O4/c1-14-21(22(28)27(26(14)2)16-6-4-3-5-7-16)25-13-17-9-11-20(31-17)15-8-10-19(24)18(12-15)23(29)30/h3-13H,1-2H3,(H,29,30)/p-1/b25-13+
InChIKeyQKEDVWBZXBQINQ-DHRITJCHSA-M
XLogP3.51
TPSA92.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 1016003
1,5-dimethyl-4-[[5-(2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 1180684
1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 23827778
1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
CID 3556665
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
4-[[4-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 136798482
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate (CID 2254709) is 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate is Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is QKEDVWBZXBQINQ-DHRITJCHSA-M. The full InChI is InChI=1S/C23H18ClN3O4/c1-14-21(22(28)27(26(14)2)16-6-4-3-5-7-16)25-13-17-9-11-20(31-17)15-8-10-19(24)18(12-15)23(29)30/h3-13H,1-2H3,(H,29,30)/p-1/b25-13+.
What are the key properties of 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate?
2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 434.86 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 2254709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).