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

C25H23N5S — CID 2405488

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine
SMILESCc1ccc(-n2nc(CSc3nc4ccccc4[nH]3)c(-c3ccccc3)c2N)c(C)c1
InChIInChI=1S/C25H23N5S/c1-16-12-13-22(17(2)14-16)30-24(26)23(18-8-4-3-5-9-18)21(29-30)15-31-25-27-19-10-6-7-11-20(19)28-25/h3-14H,15,26H2,1-2H3,(H,27,28)
InChIKeyJIAXIYHWXRXUQC-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.91
Rot. Bonds5

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine (PubChem CID 2405488) has the molecular formula C25H23N5S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine
PubChem CID2405488
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine
SMILESCc1ccc(-n2nc(CSc3nc4ccccc4[nH]3)c(-c3ccccc3)c2N)c(C)c1
InChIInChI=1S/C25H23N5S/c1-16-12-13-22(17(2)14-16)30-24(26)23(18-8-4-3-5-9-18)21(29-30)15-31-25-27-19-10-6-7-11-20(19)28-25/h3-14H,15,26H2,1-2H3,(H,27,28)
InChIKeyJIAXIYHWXRXUQC-UHFFFAOYSA-N
XLogP5.91
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
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2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole
CID 52810435
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-phenyl-1,2-oxazole
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2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566
2-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylimidazo[1,2-a]pyridine
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CID 121004860

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine (CID 2405488) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine is Cc1ccc(-n2nc(CSc3nc4ccccc4[nH]3)c(-c3ccccc3)c2N)c(C)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine?
The InChIKey is JIAXIYHWXRXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5S/c1-16-12-13-22(17(2)14-16)30-24(26)23(18-8-4-3-5-9-18)21(29-30)15-31-25-27-19-10-6-7-11-20(19)28-25/h3-14H,15,26H2,1-2H3,(H,27,28).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine has a molecular weight of 425.56 g/mol, XLogP of 5.91, 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-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine is sourced from PubChem (CID 2405488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).