3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid

C19H16ClN3O2 — CID 170524797

IUPAC3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C19H16ClN3O2/c1-12-16(13(2)23(22-12)14-7-4-3-5-8-14)11-21-18-15(19(24)25)9-6-10-17(18)20/h3-11H,1-2H3,(H,24,25)/b21-11+
InChIKeyZYJYUWIGJUFYDT-SRZZPIQSSA-N
MW353.81 g/mol
LogP4.59
Rot. Bonds4

About 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid

3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 170524797) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID170524797
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C19H16ClN3O2/c1-12-16(13(2)23(22-12)14-7-4-3-5-8-14)11-21-18-15(19(24)25)9-6-10-17(18)20/h3-11H,1-2H3,(H,24,25)/b21-11+
InChIKeyZYJYUWIGJUFYDT-SRZZPIQSSA-N
XLogP4.59
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 45327494
3-chloro-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524788
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid;2-[(5-methanidyl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid
CID 170525047
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553512

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid (CID 170524797) is 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid is Cc1nn(-c2ccccc2)c(C)c1/C=N/c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is ZYJYUWIGJUFYDT-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-12-16(13(2)23(22-12)14-7-4-3-5-8-14)11-21-18-15(19(24)25)9-6-10-17(18)20/h3-11H,1-2H3,(H,24,25)/b21-11+.
What are the key properties of 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid?
3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 353.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 170524797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).