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

C19H15ClN2O4 — CID 1253034

IUPAC2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccccc1C=C1C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C
InChIInChI=1S/C19H15ClN2O4/c1-11-14(9-12-5-3-4-6-17(12)26-2)18(23)22(21-11)13-7-8-16(20)15(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)
InChIKeyROLGTJHUTHHXHE-UHFFFAOYSA-N
MW370.79 g/mol
LogP3.85
Rot. Bonds4

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

2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 1253034) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID1253034
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccccc1C=C1C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C
InChIInChI=1S/C19H15ClN2O4/c1-11-14(9-12-5-3-4-6-17(12)26-2)18(23)22(21-11)13-7-8-16(20)15(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)
InChIKeyROLGTJHUTHHXHE-UHFFFAOYSA-N
XLogP3.85
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887029
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
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
5-[(4Z)-4-[(5-bromo-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 50886744
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
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
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 1253034) is 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1ccccc1C=C1C(=O)N(c2ccc(Cl)c(C(=O)O)c2)N=C1C.
What is the InChIKey of 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is ROLGTJHUTHHXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-11-14(9-12-5-3-4-6-17(12)26-2)18(23)22(21-11)13-7-8-16(20)15(10-13)19(24)25/h3-10H,1-2H3,(H,24,25).
What are the key properties of 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 370.79 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1253034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).