3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide

C18H23N3O2S — CID 131931054

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide
SMILESCCSc1ccccc1NC(=O)CCn1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C18H23N3O2S/c1-5-24-16-9-7-6-8-15(16)19-17(23)10-11-21-13(3)18(14(4)22)12(2)20-21/h6-9H,5,10-11H2,1-4H3,(H,19,23)
InChIKeyUMSGBLFWPAKPOW-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.84
Rot. Bonds7

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide (PubChem CID 131931054) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide
PubChem CID131931054
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide
SMILESCCSc1ccccc1NC(=O)CCn1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C18H23N3O2S/c1-5-24-16-9-7-6-8-15(16)19-17(23)10-11-21-13(3)18(14(4)22)12(2)20-21/h6-9H,5,10-11H2,1-4H3,(H,19,23)
InChIKeyUMSGBLFWPAKPOW-UHFFFAOYSA-N
XLogP3.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide (CID 131931054) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide is CCSc1ccccc1NC(=O)CCn1nc(C)c(C(C)=O)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide?
The InChIKey is UMSGBLFWPAKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-24-16-9-7-6-8-15(16)19-17(23)10-11-21-13(3)18(14(4)22)12(2)20-21/h6-9H,5,10-11H2,1-4H3,(H,19,23).
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide has a molecular weight of 345.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide is sourced from PubChem (CID 131931054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).