3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile

C19H15N5OS — CID 155160383

IUPAC3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)c1
InChIInChI=1S/C19H15N5OS/c1-12-6-13(10-20)8-15(7-12)26-11-14-9-18(25)24(23-14)19-21-16-4-2-3-5-17(16)22-19/h2-9,23H,11H2,1H3,(H,21,22)
InChIKeyLYHAFWSLGQWVSB-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.51
Rot. Bonds4

About 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile

3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile (PubChem CID 155160383) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile
PubChem CID155160383
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)c1
InChIInChI=1S/C19H15N5OS/c1-12-6-13(10-20)8-15(7-12)26-11-14-9-18(25)24(23-14)19-21-16-4-2-3-5-17(16)22-19/h2-9,23H,11H2,1H3,(H,21,22)
InChIKeyLYHAFWSLGQWVSB-UHFFFAOYSA-N
XLogP3.51
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile?
The IUPAC name of 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile (CID 155160383) is 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)c1.
What is the InChIKey of 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile?
The InChIKey is LYHAFWSLGQWVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-12-6-13(10-20)8-15(7-12)26-11-14-9-18(25)24(23-14)19-21-16-4-2-3-5-17(16)22-19/h2-9,23H,11H2,1H3,(H,21,22).
What are the key properties of 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile?
3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-benzimidazol-2-yl)-3-oxo-1H-pyrazol-5-yl]methylsulfanyl]-5-methylbenzonitrile is sourced from PubChem (CID 155160383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).