3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

C15H18N2OS — CID 103023903

IUPAC3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C15H18N2OS/c1-17-10-11(9-16-17)6-7-13(18)15-8-12-4-2-3-5-14(12)19-15/h8-10H,2-7H2,1H3
InChIKeyCTMGQILLRKMAEM-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.18
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (PubChem CID 103023903) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
PubChem CID103023903
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C15H18N2OS/c1-17-10-11(9-16-17)6-7-13(18)15-8-12-4-2-3-5-14(12)19-15/h8-10H,2-7H2,1H3
InChIKeyCTMGQILLRKMAEM-UHFFFAOYSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47045551
N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 71880223
1-(2,5-dichlorothiophen-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 107967873
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111458582
1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024078
5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115792119
1-(5-methylfuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024085
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (CID 103023903) is 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is Cn1cc(CCC(=O)c2cc3c(s2)CCCC3)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is CTMGQILLRKMAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-17-10-11(9-16-17)6-7-13(18)15-8-12-4-2-3-5-14(12)19-15/h8-10H,2-7H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 274.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 103023903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).