3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C20H16ClN2O5- — CID 7414761

IUPAC3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1OC
InChIInChI=1S/C20H17ClN2O5/c1-11-15(7-12-8-16(21)18(28-3)17(9-12)27-2)19(24)23(22-11)14-6-4-5-13(10-14)20(25)26/h4-10H,1-3H3,(H,25,26)/p-1/b15-7-
InChIKeyXUHNFWAUECSSFY-CHHVJCJISA-M
MW399.81 g/mol
LogP2.53
Rot. Bonds5

About 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7414761) has the molecular formula C20H16ClN2O5- and a molecular weight of 399.81 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7414761
Molecular FormulaC20H16ClN2O5-
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1OC
InChIInChI=1S/C20H17ClN2O5/c1-11-15(7-12-8-16(21)18(28-3)17(9-12)27-2)19(24)23(22-11)14-6-4-5-13(10-14)20(25)26/h4-10H,1-3H3,(H,25,26)/p-1/b15-7-
InChIKeyXUHNFWAUECSSFY-CHHVJCJISA-M
XLogP2.53
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1222792
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778
3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887414
3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 2939763
3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7481893
2-[2-chloro-4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 1228883
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7414761) is 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1OC.
What is the InChIKey of 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is XUHNFWAUECSSFY-CHHVJCJISA-M. The full InChI is InChI=1S/C20H17ClN2O5/c1-11-15(7-12-8-16(21)18(28-3)17(9-12)27-2)19(24)23(22-11)14-6-4-5-13(10-14)20(25)26/h4-10H,1-3H3,(H,25,26)/p-1/b15-7-.
What are the key properties of 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 399.81 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7414761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).