2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide

C12H20BrN3OS — CID 114234253

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H20BrN3OS/c1-4-6-14-11(17)8-18-7-10-12(13)9(5-2)15-16(10)3/h4-8H2,1-3H3,(H,14,17)
InChIKeyYGKMUZJDAFCVEU-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.50
Rot. Bonds7

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide (PubChem CID 114234253) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide
PubChem CID114234253
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H20BrN3OS/c1-4-6-14-11(17)8-18-7-10-12(13)9(5-2)15-16(10)3/h4-8H2,1-3H3,(H,14,17)
InChIKeyYGKMUZJDAFCVEU-UHFFFAOYSA-N
XLogP2.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide (CID 114234253) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide is CCCNC(=O)CSCc1c(Br)c(CC)nn1C.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide?
The InChIKey is YGKMUZJDAFCVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-4-6-14-11(17)8-18-7-10-12(13)9(5-2)15-16(10)3/h4-8H2,1-3H3,(H,14,17).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide has a molecular weight of 334.28 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 114234253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).