1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid

C26H19Cl2N3O2 — CID 141254377

IUPAC1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C26H19Cl2N3O2/c27-19-9-5-17(6-10-19)14-30-16-22(21-3-1-2-4-24(21)30)25-13-23(26(32)33)29-31(25)15-18-7-11-20(28)12-8-18/h1-13,16H,14-15H2,(H,32,33)
InChIKeyXPHZDFHUSHPZQH-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.61
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid (PubChem CID 141254377) has the molecular formula C26H19Cl2N3O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
PubChem CID141254377
Molecular FormulaC26H19Cl2N3O2
Molecular Weight476.36 g/mol
Exact Mass475.09
IUPAC Name1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C26H19Cl2N3O2/c27-19-9-5-17(6-10-19)14-30-16-22(21-3-1-2-4-24(21)30)25-13-23(26(32)33)29-31(25)15-18-7-11-20(28)12-8-18/h1-13,16H,14-15H2,(H,32,33)
InChIKeyXPHZDFHUSHPZQH-UHFFFAOYSA-N
XLogP6.61
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418
ethyl 1-benzyl-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254425
ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 141254427
5-(1-benzylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 15958516
sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate
CID 141254414
1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 95482965
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
1-benzyl-5-phenylpyrazole-3-carbohydrazide
CID 91871673
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
5-benzyl-2-(pyridin-4-ylmethyl)pyrazolo[4,3-c]quinolin-3-one
CID 118724594

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid (CID 141254377) is 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid?
The InChIKey is XPHZDFHUSHPZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2/c27-19-9-5-17(6-10-19)14-30-16-22(21-3-1-2-4-24(21)30)25-13-23(26(32)33)29-31(25)15-18-7-11-20(28)12-8-18/h1-13,16H,14-15H2,(H,32,33).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid has a molecular weight of 476.36 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 141254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).