3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid

C18H13Cl2N3O3 — CID 170524788

IUPAC3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1/C=N/c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C18H13Cl2N3O3/c1-10-12(9-21-16-11(18(25)26)5-4-7-14(16)20)17(24)23(22-10)15-8-3-2-6-13(15)19/h2-9,22H,1H3,(H,25,26)/b21-9+
InChIKeyJLBKWGUWVUDVMF-ZVBGSRNCSA-N
MW390.23 g/mol
LogP4.23
Rot. Bonds4

About 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid

3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 170524788) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID170524788
Molecular FormulaC18H13Cl2N3O3
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1/C=N/c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C18H13Cl2N3O3/c1-10-12(9-21-16-11(18(25)26)5-4-7-14(16)20)17(24)23(22-10)15-8-3-2-6-13(15)19/h2-9,22H,1H3,(H,25,26)/b21-9+
InChIKeyJLBKWGUWVUDVMF-ZVBGSRNCSA-N
XLogP4.23
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid (CID 170524788) is 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid is Cc1[nH]n(-c2ccccc2Cl)c(=O)c1/C=N/c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is JLBKWGUWVUDVMF-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c1-10-12(9-21-16-11(18(25)26)5-4-7-14(16)20)17(24)23(22-10)15-8-3-2-6-13(15)19/h2-9,22H,1H3,(H,25,26)/b21-9+.
What are the key properties of 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 390.23 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 170524788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).