2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C20H19N5O2S — CID 1050422

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19N5O2S/c1-13-18(19(27)25(24(13)2)14-8-4-3-5-9-14)23-17(26)12-28-20-21-15-10-6-7-11-16(15)22-20/h3-11H,12H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyJGMKOJYUIMODNK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.09
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 1050422) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID1050422
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19N5O2S/c1-13-18(19(27)25(24(13)2)14-8-4-3-5-9-14)23-17(26)12-28-20-21-15-10-6-7-11-16(15)22-20/h3-11H,12H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyJGMKOJYUIMODNK-UHFFFAOYSA-N
XLogP3.09
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 1050422) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is JGMKOJYUIMODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-18(19(27)25(24(13)2)14-8-4-3-5-9-14)23-17(26)12-28-20-21-15-10-6-7-11-16(15)22-20/h3-11H,12H2,1-2H3,(H,21,22)(H,23,26).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1050422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).