4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide

C17H22ClN3OS — CID 134021290

IUPAC4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide
SMILESCC(C)Cn1nccc1NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3OS/c1-13(2)12-21-16(9-10-19-21)20-17(22)4-3-11-23-15-7-5-14(18)6-8-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)
InChIKeyVFJKBKOQNNXWQX-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.70
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide (PubChem CID 134021290) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide
PubChem CID134021290
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide
SMILESCC(C)Cn1nccc1NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3OS/c1-13(2)12-21-16(9-10-19-21)20-17(22)4-3-11-23-15-7-5-14(18)6-8-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)
InChIKeyVFJKBKOQNNXWQX-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
3-(4-chlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30186728
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
4-amino-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 71668599
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
4-(cyclohexylcarbamoylamino)-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide
CID 35447449
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272367
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
N-[2-(2-methylpropyl)pyrazol-3-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 134011784
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide (CID 134021290) is 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide is CC(C)Cn1nccc1NC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide?
The InChIKey is VFJKBKOQNNXWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-13(2)12-21-16(9-10-19-21)20-17(22)4-3-11-23-15-7-5-14(18)6-8-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide has a molecular weight of 351.90 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide is sourced from PubChem (CID 134021290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).