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

C20H16ClN3O7 — CID 6737576

IUPAC2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H16ClN3O7/c1-10-13(6-11-7-17(30-2)18(31-3)9-16(11)24(28)29)19(25)23(22-10)12-4-5-15(21)14(8-12)20(26)27/h4-9H,1-3H3,(H,26,27)
InChIKeyCQWUJAVWBPTPCC-UHFFFAOYSA-N
MW445.82 g/mol
LogP3.77
Rot. Bonds6

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

2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 6737576) has the molecular formula C20H16ClN3O7 and a molecular weight of 445.82 g/mol. Its IUPAC name is 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID6737576
Molecular FormulaC20H16ClN3O7
Molecular Weight445.82 g/mol
Exact Mass445.07
IUPAC Name2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H16ClN3O7/c1-10-13(6-11-7-17(30-2)18(31-3)9-16(11)24(28)29)19(25)23(22-10)12-4-5-15(21)14(8-12)20(26)27/h4-9H,1-3H3,(H,26,27)
InChIKeyCQWUJAVWBPTPCC-UHFFFAOYSA-N
XLogP3.77
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 5291123
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044539
5-[(4E)-4-[[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 126337519
5-[(4E)-4-[[2,4-bis[(2S)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 126337515

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 6737576) is 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[(4,5-dimethoxy-2-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)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is CQWUJAVWBPTPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O7/c1-10-13(6-11-7-17(30-2)18(31-3)9-16(11)24(28)29)19(25)23(22-10)12-4-5-15(21)14(8-12)20(26)27/h4-9H,1-3H3,(H,26,27).
What are the key properties of 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 445.82 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6737576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).