[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C16H20N6OS — CID 2745292

IUPAC[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)n1nc(C)c(Sc2nccn2C)c1C
InChIInChI=1S/C16H20N6OS/c1-6-21-13(9-10(2)18-21)15(23)22-12(4)14(11(3)19-22)24-16-17-7-8-20(16)5/h7-9H,6H2,1-5H3
InChIKeyIKKCPRIBOIFYJI-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.60
Rot. Bonds4

About [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 2745292) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID2745292
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)n1nc(C)c(Sc2nccn2C)c1C
InChIInChI=1S/C16H20N6OS/c1-6-21-13(9-10(2)18-21)15(23)22-12(4)14(11(3)19-22)24-16-17-7-8-20(16)5/h7-9H,6H2,1-5H3
InChIKeyIKKCPRIBOIFYJI-UHFFFAOYSA-N
XLogP2.60
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 2745292) is [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2nccn2C)c1C.
What is the InChIKey of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is IKKCPRIBOIFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-6-21-13(9-10(2)18-21)15(23)22-12(4)14(11(3)19-22)24-16-17-7-8-20(16)5/h7-9H,6H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 344.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 2745292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).