[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone

C18H17N3OS — CID 704977

IUPAC[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3cccnc3)c2C)cc1
InChIInChI=1S/C18H17N3OS/c1-12-6-8-16(9-7-12)23-17-13(2)20-21(14(17)3)18(22)15-5-4-10-19-11-15/h4-11H,1-3H3
InChIKeySDXNZJVZDUYBLZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.04
Rot. Bonds3

About [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone

[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 704977) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID704977
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3cccnc3)c2C)cc1
InChIInChI=1S/C18H17N3OS/c1-12-6-8-16(9-7-12)23-17-13(2)20-21(14(17)3)18(22)15-5-4-10-19-11-15/h4-11H,1-3H3
InChIKeySDXNZJVZDUYBLZ-UHFFFAOYSA-N
XLogP4.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone (CID 704977) is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone is Cc1ccc(Sc2c(C)nn(C(=O)c3cccnc3)c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is SDXNZJVZDUYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-12-6-8-16(9-7-12)23-17-13(2)20-21(14(17)3)18(22)15-5-4-10-19-11-15/h4-11H,1-3H3.
What are the key properties of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone?
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 323.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 704977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).