4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid

C27H17ClFN3O2 — CID 171354189

IUPAC4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/c3cccc(Cl)c3F)c(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C27H17ClFN3O2/c28-23-6-3-7-24(25(23)29)30-15-21-16-32(22-12-10-18(11-13-22)27(33)34)31-26(21)20-9-8-17-4-1-2-5-19(17)14-20/h1-16H,(H,33,34)/b30-15+
InChIKeyDRORXRUGVJVCES-FJEPWZHXSA-N
MW469.90 g/mol
LogP6.93
Rot. Bonds5

About 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid

4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid (PubChem CID 171354189) has the molecular formula C27H17ClFN3O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
PubChem CID171354189
Molecular FormulaC27H17ClFN3O2
Molecular Weight469.90 g/mol
Exact Mass469.10
IUPAC Name4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/c3cccc(Cl)c3F)c(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C27H17ClFN3O2/c28-23-6-3-7-24(25(23)29)30-15-21-16-32(22-12-10-18(11-13-22)27(33)34)31-26(21)20-9-8-17-4-1-2-5-19(17)14-20/h1-16H,(H,33,34)/b30-15+
InChIKeyDRORXRUGVJVCES-FJEPWZHXSA-N
XLogP6.93
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 56.93
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

4-({[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287582
US9738655, Example 8
CID 86298356
4-[4-(4-chlorophenyl)-1H-pyrazol-1-yl]benzoic acid
CID 5179232
4-({[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2356903
4-[4-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137633923
4-[3-(2,4-difluorophenyl)-4-[(E)-(phenylhydrazinylidene)methyl]pyrazol-1-yl]benzoic acid
CID 145983037
4-[4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]benzoic acid
CID 145985788
4-[4-[(3,5-Dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 164616540
2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 10847454
4-[4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137632055
4-[4-[(3-Chloro-4-methylanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137647951
4-[4-[(3-Chloro-4-fluoroanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137648366

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid (CID 171354189) is 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(/C=N/c3cccc(Cl)c3F)c(-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
The InChIKey is DRORXRUGVJVCES-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H17ClFN3O2/c28-23-6-3-7-24(25(23)29)30-15-21-16-32(22-12-10-18(11-13-22)27(33)34)31-26(21)20-9-8-17-4-1-2-5-19(17)14-20/h1-16H,(H,33,34)/b30-15+.
What are the key properties of 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid has a molecular weight of 469.90 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 171354189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).