2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C19H14ClN3O7 — CID 135414141

IUPAC2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H14ClN3O7/c1-9-12(5-10-6-15(23(28)29)17(24)16(7-10)30-2)18(25)22(21-9)11-3-4-14(20)13(8-11)19(26)27/h3-8,24H,1-2H3,(H,26,27)
InChIKeyOYSVWFBEXPCQGO-UHFFFAOYSA-N
MW431.79 g/mol
LogP3.47
Rot. Bonds5

About 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 135414141) has the molecular formula C19H14ClN3O7 and a molecular weight of 431.79 g/mol. Its IUPAC name is 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID135414141
Molecular FormulaC19H14ClN3O7
Molecular Weight431.79 g/mol
Exact Mass431.05
IUPAC Name2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H14ClN3O7/c1-9-12(5-10-6-15(23(28)29)17(24)16(7-10)30-2)18(25)22(21-9)11-3-4-14(20)13(8-11)19(26)27/h3-8,24H,1-2H3,(H,26,27)
InChIKeyOYSVWFBEXPCQGO-UHFFFAOYSA-N
XLogP3.47
TPSA142.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5290264
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342802
(4E)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 135414141) is 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is OYSVWFBEXPCQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O7/c1-9-12(5-10-6-15(23(28)29)17(24)16(7-10)30-2)18(25)22(21-9)11-3-4-14(20)13(8-11)19(26)27/h3-8,24H,1-2H3,(H,26,27).
What are the key properties of 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 431.79 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135414141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).