3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine

C23H18ClN5S — CID 2405497

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5S/c24-16-10-12-17(13-11-16)29-22(25)21(15-6-2-1-3-7-15)20(28-29)14-30-23-26-18-8-4-5-9-19(18)27-23/h1-13H,14,25H2,(H,26,27)
InChIKeyXQJBWTWZQXGRTH-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.94
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine

3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine (PubChem CID 2405497) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine
PubChem CID2405497
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5S/c24-16-10-12-17(13-11-16)29-22(25)21(15-6-2-1-3-7-15)20(28-29)14-30-23-26-18-8-4-5-9-19(18)27-23/h1-13H,14,25H2,(H,26,27)
InChIKeyXQJBWTWZQXGRTH-UHFFFAOYSA-N
XLogP5.94
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine (CID 2405497) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine is Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
The InChIKey is XQJBWTWZQXGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5S/c24-16-10-12-17(13-11-16)29-22(25)21(15-6-2-1-3-7-15)20(28-29)14-30-23-26-18-8-4-5-9-19(18)27-23/h1-13H,14,25H2,(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine has a molecular weight of 431.95 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine is sourced from PubChem (CID 2405497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).