2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide

C14H25N3O2S — CID 111458559

IUPAC2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
SMILESCCCCSC(C)C(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C14H25N3O2S/c1-5-6-7-20-11(2)13(18)15-10-14(3,19)12-8-16-17(4)9-12/h8-9,11,19H,5-7,10H2,1-4H3,(H,15,18)
InChIKeyDBFWDCWRIPZFOI-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.67
Rot. Bonds8

About 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide

2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide (PubChem CID 111458559) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
PubChem CID111458559
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
SMILESCCCCSC(C)C(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C14H25N3O2S/c1-5-6-7-20-11(2)13(18)15-10-14(3,19)12-8-16-17(4)9-12/h8-9,11,19H,5-7,10H2,1-4H3,(H,15,18)
InChIKeyDBFWDCWRIPZFOI-UHFFFAOYSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethoxy)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
CID 111458347
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-phenylmethoxypropanamide
CID 111458426
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
2-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)propan-2-ol
CID 66039398
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-(2-hydroxyphenyl)acetamide
CID 111458725
3-(4-ethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 111458533
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-phenylsulfanylacetamide
CID 111458525
1-(1-cyclohexylethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111481813

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide (CID 111458559) is 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide is CCCCSC(C)C(=O)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide?
The InChIKey is DBFWDCWRIPZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-5-6-7-20-11(2)13(18)15-10-14(3,19)12-8-16-17(4)9-12/h8-9,11,19H,5-7,10H2,1-4H3,(H,15,18).
What are the key properties of 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide?
2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide has a molecular weight of 299.44 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide is sourced from PubChem (CID 111458559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).