2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide

C20H21N3O2S2 — CID 18284701

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NCCSCc1ccsc1
InChIInChI=1S/C20H21N3O2S2/c1-14-18(15(2)23(22-14)17-6-4-3-5-7-17)19(24)20(25)21-9-11-27-13-16-8-10-26-12-16/h3-8,10,12H,9,11,13H2,1-2H3,(H,21,25)
InChIKeyBOZYGTPVUMPCLS-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.78
Rot. Bonds8

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 18284701) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
PubChem CID18284701
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NCCSCc1ccsc1
InChIInChI=1S/C20H21N3O2S2/c1-14-18(15(2)23(22-14)17-6-4-3-5-7-17)19(24)20(25)21-9-11-27-13-16-8-10-26-12-16/h3-8,10,12H,9,11,13H2,1-2H3,(H,21,25)
InChIKeyBOZYGTPVUMPCLS-UHFFFAOYSA-N
XLogP3.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 49356434
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 46410529
4-methoxy-1-phenyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 24502018
ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 44762409
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 27760714
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxoacetamide
CID 86825790
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
N-[2-(dimethylamino)-2-phenylethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 51273944
3,5-dimethyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 18158466
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(3-methylphenoxy)propyl]-2-oxoacetamide
CID 42575957
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
1-(4-bromophenyl)-3,5-dimethyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
CID 55859706

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide (CID 18284701) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NCCSCc1ccsc1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is BOZYGTPVUMPCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-14-18(15(2)23(22-14)17-6-4-3-5-7-17)19(24)20(25)21-9-11-27-13-16-8-10-26-12-16/h3-8,10,12H,9,11,13H2,1-2H3,(H,21,25).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 18284701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).