N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide

C23H27N3O2S — CID 46575255

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
SMILESCc1c(NC(=O)CCSCCCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H27N3O2S/c1-18-22(23(28)26(25(18)2)20-13-7-4-8-14-20)24-21(27)15-17-29-16-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,24,27)
InChIKeyAZGYPNDAFFJCBV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.18
Rot. Bonds9

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide (PubChem CID 46575255) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
PubChem CID46575255
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
SMILESCc1c(NC(=O)CCSCCCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H27N3O2S/c1-18-22(23(28)26(25(18)2)20-13-7-4-8-14-20)24-21(27)15-17-29-16-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,24,27)
InChIKeyAZGYPNDAFFJCBV-UHFFFAOYSA-N
XLogP4.18
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.18
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 112759165
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)propanamide
CID 1497145
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
7-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptanamide;hydrochloride
CID 119669086
3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 46683467
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 55482102
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide (CID 46575255) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide is Cc1c(NC(=O)CCSCCCc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide?
The InChIKey is AZGYPNDAFFJCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-18-22(23(28)26(25(18)2)20-13-7-4-8-14-20)24-21(27)15-17-29-16-9-12-19-10-5-3-6-11-19/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,24,27).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide is sourced from PubChem (CID 46575255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).