1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid

C18H14ClN3O2 — CID 143863937

IUPAC1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid
SMILESC/N=C/c1cccc(-c2cc(C(=O)O)nn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H14ClN3O2/c1-20-11-12-4-2-5-13(8-12)17-10-16(18(23)24)21-22(17)15-7-3-6-14(19)9-15/h2-11H,1H3,(H,23,24)/b20-11+
InChIKeyCQLYBFVTCXGOCQ-RGVLZGJSSA-N
MW339.78 g/mol
LogP3.94
Rot. Bonds4

About 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid

1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 143863937) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID143863937
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid
SMILESC/N=C/c1cccc(-c2cc(C(=O)O)nn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H14ClN3O2/c1-20-11-12-4-2-5-13(8-12)17-10-16(18(23)24)21-22(17)15-7-3-6-14(19)9-15/h2-11H,1H3,(H,23,24)/b20-11+
InChIKeyCQLYBFVTCXGOCQ-RGVLZGJSSA-N
XLogP3.94
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.94
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-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 58277418
1-(3-chlorophenyl)-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 62815168
5-amino-1-(3-chlorophenyl)pyrazole-3-carboxylic acid
CID 82116964
methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
CID 1477228
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
5-(3-chloro-4-fluorophenyl)-1-(3-cyanophenyl)pyrazole-3-carboxylic acid
CID 58277286
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
1-(3-methoxyphenyl)-5-pyridin-3-ylpyrazole-3-carboxylic acid
CID 82220360
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58345406
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
1-(3-chlorophenyl)-N,5-dipyridin-4-ylpyrazole-3-carboxamide
CID 11632212
5-(4-carboxyphenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735617

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid (CID 143863937) is 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid is C/N=C/c1cccc(-c2cc(C(=O)O)nn2-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is CQLYBFVTCXGOCQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-20-11-12-4-2-5-13(8-12)17-10-16(18(23)24)21-22(17)15-7-3-6-14(19)9-15/h2-11H,1H3,(H,23,24)/b20-11+.
What are the key properties of 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid?
1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 143863937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).