4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate

C22H14ClN2O4- — CID 2178846

IUPAC4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2ccc(C(=O)[O-])cc2)c(=O)/c1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H15ClN2O4/c1-13-19(12-18-10-11-20(29-18)14-2-6-16(23)7-3-14)21(26)25(24-13)17-8-4-15(5-9-17)22(27)28/h2-12,24H,1H2,(H,27,28)/p-1/b19-12-
InChIKeyLQORVYOQCGAUTK-UNOMPAQXSA-M
MW405.82 g/mol
LogP1.68
Rot. Bonds4

About 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate

4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate (PubChem CID 2178846) has the molecular formula C22H14ClN2O4- and a molecular weight of 405.82 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
PubChem CID2178846
Molecular FormulaC22H14ClN2O4-
Molecular Weight405.82 g/mol
Exact Mass405.06
IUPAC Name4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2ccc(C(=O)[O-])cc2)c(=O)/c1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H15ClN2O4/c1-13-19(12-18-10-11-20(29-18)14-2-6-16(23)7-3-14)21(26)25(24-13)17-8-4-15(5-9-17)22(27)28/h2-12,24H,1H2,(H,27,28)/p-1/b19-12-
InChIKeyLQORVYOQCGAUTK-UNOMPAQXSA-M
XLogP1.68
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2256450
methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 2266871
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 6373254
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 123759964
4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264959
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2253509
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1108388

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The IUPAC name of 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate (CID 2178846) is 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate.
What is the SMILES notation for 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The canonical SMILES for 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate is C=c1[nH]n(-c2ccc(C(=O)[O-])cc2)c(=O)/c1=C\c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The InChIKey is LQORVYOQCGAUTK-UNOMPAQXSA-M. The full InChI is InChI=1S/C22H15ClN2O4/c1-13-19(12-18-10-11-20(29-18)14-2-6-16(23)7-3-14)21(26)25(24-13)17-8-4-15(5-9-17)22(27)28/h2-12,24H,1H2,(H,27,28)/p-1/b19-12-.
What are the key properties of 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate has a molecular weight of 405.82 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate is sourced from PubChem (CID 2178846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).