1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

C25H16ClN5O2S — CID 58156014

IUPAC1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(CSc2cc3nc(-n4cc(C(=O)O)cn4)[nH]c3cc2Cl)cc1
InChIInChI=1S/C25H16ClN5O2S/c26-20-9-21-22(30-25(29-21)31-13-18(12-28-31)24(32)33)10-23(20)34-14-15-5-7-16(8-6-15)19-4-2-1-3-17(19)11-27/h1-10,12-13H,14H2,(H,29,30)(H,32,33)
InChIKeyDDJVVJGNEZNBNR-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.93
Rot. Bonds6

About 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 58156014) has the molecular formula C25H16ClN5O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
PubChem CID58156014
Molecular FormulaC25H16ClN5O2S
Molecular Weight485.96 g/mol
Exact Mass485.07
IUPAC Name1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(CSc2cc3nc(-n4cc(C(=O)O)cn4)[nH]c3cc2Cl)cc1
InChIInChI=1S/C25H16ClN5O2S/c26-20-9-21-22(30-25(29-21)31-13-18(12-28-31)24(32)33)10-23(20)34-14-15-5-7-16(8-6-15)19-4-2-1-3-17(19)11-27/h1-10,12-13H,14H2,(H,29,30)(H,32,33)
InChIKeyDDJVVJGNEZNBNR-UHFFFAOYSA-N
XLogP5.93
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (CID 58156014) is 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is N#Cc1ccccc1-c1ccc(CSc2cc3nc(-n4cc(C(=O)O)cn4)[nH]c3cc2Cl)cc1.
What is the InChIKey of 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is DDJVVJGNEZNBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2S/c26-20-9-21-22(30-25(29-21)31-13-18(12-28-31)24(32)33)10-23(20)34-14-15-5-7-16(8-6-15)19-4-2-1-3-17(19)11-27/h1-10,12-13H,14H2,(H,29,30)(H,32,33).
What are the key properties of 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 485.96 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58156014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).