N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide

C16H19N3OS — CID 51103469

IUPACN-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide
SMILESC=CCSCC(=O)Nc1ccnn1CCc1ccccc1
InChIInChI=1S/C16H19N3OS/c1-2-12-21-13-16(20)18-15-8-10-17-19(15)11-9-14-6-4-3-5-7-14/h2-8,10H,1,9,11-13H2,(H,18,20)
InChIKeyBIMMRIQUQCWBGN-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.98
Rot. Bonds8

About N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide

N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide (PubChem CID 51103469) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide
PubChem CID51103469
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide
SMILESC=CCSCC(=O)Nc1ccnn1CCc1ccccc1
InChIInChI=1S/C16H19N3OS/c1-2-12-21-13-16(20)18-15-8-10-17-19(15)11-9-14-6-4-3-5-7-14/h2-8,10H,1,9,11-13H2,(H,18,20)
InChIKeyBIMMRIQUQCWBGN-UHFFFAOYSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[2-(2-phenylethyl)pyrazol-3-yl]butanamide;hydrochloride
CID 119710915
4-amino-N-[2-(2-phenylethyl)pyrazol-3-yl]pentanamide
CID 120559913
2-hydroxy-2-phenyl-N-[2-(2-phenylethyl)pyrazol-3-yl]acetamide
CID 111432601
(2R)-2-amino-N-[2-(2-phenylethyl)pyrazol-3-yl]propanamide
CID 119282442
4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
CID 86800393
2-hydroxy-N-[2-(2-phenylethyl)pyrazol-3-yl]cyclopentane-1-carboxamide
CID 110014410
4-(3-acetylphenoxy)-N-[2-(2-phenylethyl)pyrazol-3-yl]butanamide
CID 60612910
N-phenyl-2-(2-pyridin-4-ylethylsulfanyl)acetamide
CID 100724139
N-[2-(2-phenylethyl)pyrazol-3-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119710933
N-[2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 119710942
N-(2-butylpyrazol-3-yl)-2-phenylsulfanylacetamide
CID 47182837
(1R)-1-[2-(2-phenylethyl)pyrazol-3-yl]prop-2-en-1-ol
CID 125425361

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide?
The IUPAC name of N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide (CID 51103469) is N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide.
What is the SMILES notation for N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide?
The canonical SMILES for N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide is C=CCSCC(=O)Nc1ccnn1CCc1ccccc1.
What is the InChIKey of N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide?
The InChIKey is BIMMRIQUQCWBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-12-21-13-16(20)18-15-8-10-17-19(15)11-9-14-6-4-3-5-7-14/h2-8,10H,1,9,11-13H2,(H,18,20).
What are the key properties of N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide?
N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide has a molecular weight of 301.42 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide is sourced from PubChem (CID 51103469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).