2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide

C15H17N3OS — CID 71878748

IUPAC2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H17N3OS/c1-2-9-16-15(19)12-20-11-13-8-10-18(17-13)14-6-4-3-5-7-14/h2-8,10H,1,9,11-12H2,(H,16,19)
InChIKeyWTCQWWHNFRFOST-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.41
Rot. Bonds7

About 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide

2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide (PubChem CID 71878748) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide
PubChem CID71878748
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H17N3OS/c1-2-9-16-15(19)12-20-11-13-8-10-18(17-13)14-6-4-3-5-7-14/h2-8,10H,1,9,11-12H2,(H,16,19)
InChIKeyWTCQWWHNFRFOST-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 71933095
2-(1-phenylpyrazol-3-yl)oxy-N-prop-2-enylacetamide
CID 100820037
1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide
CID 97083267
2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 78786831
2-(3-phenylpropylsulfanyl)-N-prop-2-enylacetamide
CID 78786828
2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
CID 102639719
(2R)-2-(1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
CID 100828979
(2S)-2-(1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
CID 100828980
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-N-prop-2-enylacetamide
CID 86920922
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-prop-2-enylacetamide
CID 38639607
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide (CID 71878748) is 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide?
The InChIKey is WTCQWWHNFRFOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-9-16-15(19)12-20-11-13-8-10-18(17-13)14-6-4-3-5-7-14/h2-8,10H,1,9,11-12H2,(H,16,19).
What are the key properties of 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide?
2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide has a molecular weight of 287.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylpyrazol-3-yl)methylsulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 71878748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).