(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone

C16H18N6OS — CID 2745245

IUPAC(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C
InChIInChI=1S/C16H18N6OS/c1-5-21-13(9-10(2)19-21)15(23)22-12(4)14(11(3)20-22)24-16-17-7-6-8-18-16/h6-9H,5H2,1-4H3
InChIKeyFHRJFNXWOUSYCB-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.65
Rot. Bonds4

About (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone

(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 2745245) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID2745245
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C
InChIInChI=1S/C16H18N6OS/c1-5-21-13(9-10(2)19-21)15(23)22-12(4)14(11(3)20-22)24-16-17-7-6-8-18-16/h6-9H,5H2,1-4H3
InChIKeyFHRJFNXWOUSYCB-UHFFFAOYSA-N
XLogP2.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 2745245) is (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C.
What is the InChIKey of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is FHRJFNXWOUSYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-5-21-13(9-10(2)19-21)15(23)22-12(4)14(11(3)20-22)24-16-17-7-6-8-18-16/h6-9H,5H2,1-4H3.
What are the key properties of (3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone?
(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 342.43 g/mol, XLogP of 2.65, 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-pyrimidin-2-ylsulfanylpyrazol-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 2745245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).