N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide

C22H25N3O2S — CID 75512143

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide
SMILESCOc1ccccc1CSCCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H25N3O2S/c1-16-22(17(2)25(24-16)19-10-5-4-6-11-19)23-21(26)13-14-28-15-18-9-7-8-12-20(18)27-3/h4-12H,13-15H2,1-3H3,(H,23,26)
InChIKeyKIYIIIUTICQOHV-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.76
Rot. Bonds8

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide (PubChem CID 75512143) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide
PubChem CID75512143
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide
SMILESCOc1ccccc1CSCCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H25N3O2S/c1-16-22(17(2)25(24-16)19-10-5-4-6-11-19)23-21(26)13-14-28-15-18-9-7-8-12-20(18)27-3/h4-12H,13-15H2,1-3H3,(H,23,26)
InChIKeyKIYIIIUTICQOHV-UHFFFAOYSA-N
XLogP4.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[methyl-[3-(2-methylphenoxy)propyl]amino]propanamide
CID 55869748
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 110935836
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,4,5-trimethoxybenzamide
CID 51275514
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780903
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 71942657
3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 52546807
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4879699
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate
CID 56526219
2-(2-bromo-4,5-diethoxyphenyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 16575362

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide (CID 75512143) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide is COc1ccccc1CSCCC(=O)Nc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide?
The InChIKey is KIYIIIUTICQOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-22(17(2)25(24-16)19-10-5-4-6-11-19)23-21(26)13-14-28-15-18-9-7-8-12-20(18)27-3/h4-12H,13-15H2,1-3H3,(H,23,26).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 75512143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).