3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

C19H25N3O2S — CID 118794770

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
SMILESCC(=O)c1c(C)nn(CCC(=O)NCc2csc3c2CCCC3)c1C
InChIInChI=1S/C19H25N3O2S/c1-12-19(14(3)23)13(2)22(21-12)9-8-18(24)20-10-15-11-25-17-7-5-4-6-16(15)17/h11H,4-10H2,1-3H3,(H,20,24)
InChIKeyVQKHXCORXDCZOP-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.35
Rot. Bonds6

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide (PubChem CID 118794770) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
PubChem CID118794770
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
SMILESCC(=O)c1c(C)nn(CCC(=O)NCc2csc3c2CCCC3)c1C
InChIInChI=1S/C19H25N3O2S/c1-12-19(14(3)23)13(2)22(21-12)9-8-18(24)20-10-15-11-25-17-7-5-4-6-16(15)17/h11H,4-10H2,1-3H3,(H,20,24)
InChIKeyVQKHXCORXDCZOP-UHFFFAOYSA-N
XLogP3.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 131922267
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-amino-3-pyridinyl)methyl]propanamide
CID 122564036
3-(2-ethylimidazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 131926060
5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 74245818
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 74251066
2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 74233967
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 92558768
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide
CID 131931054
N-[3-[4-methyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91795785
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 125435769
1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 62726492

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide (CID 118794770) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide is CC(=O)c1c(C)nn(CCC(=O)NCc2csc3c2CCCC3)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide?
The InChIKey is VQKHXCORXDCZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-19(14(3)23)13(2)22(21-12)9-8-18(24)20-10-15-11-25-17-7-5-4-6-16(15)17/h11H,4-10H2,1-3H3,(H,20,24).
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide has a molecular weight of 359.50 g/mol, XLogP of 3.35, 6 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-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide is sourced from PubChem (CID 118794770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).