1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone

C17H20N2OS — CID 64776982

IUPAC1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2ccn(C3CCCC3)n2)cc1
InChIInChI=1S/C17H20N2OS/c1-13(20)14-6-8-17(9-7-14)21-12-15-10-11-19(18-15)16-4-2-3-5-16/h6-11,16H,2-5,12H2,1H3
InChIKeyQFNGSWJPBFJVGK-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.49
Rot. Bonds5

About 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone

1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone (PubChem CID 64776982) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
PubChem CID64776982
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2ccn(C3CCCC3)n2)cc1
InChIInChI=1S/C17H20N2OS/c1-13(20)14-6-8-17(9-7-14)21-12-15-10-11-19(18-15)16-4-2-3-5-16/h6-11,16H,2-5,12H2,1H3
InChIKeyQFNGSWJPBFJVGK-UHFFFAOYSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 79131684
2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79149861
[3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]methanol
CID 66347197
2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenol
CID 64779027
4-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64783426
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
CID 66135793
1-(1-cyclopentylpyrazol-3-yl)-3-methylsulfanylpropan-2-one
CID 64784318
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propane-1,2-diol
CID 79682458
1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66148431
1-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64784110
1-[1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropyl]ethanone
CID 106797108
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone (CID 64776982) is 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone is CC(=O)c1ccc(SCc2ccn(C3CCCC3)n2)cc1.
What is the InChIKey of 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
The InChIKey is QFNGSWJPBFJVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(20)14-6-8-17(9-7-14)21-12-15-10-11-19(18-15)16-4-2-3-5-16/h6-11,16H,2-5,12H2,1H3.
What are the key properties of 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone?
1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone has a molecular weight of 300.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 64776982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).