2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide

C18H15FN4O3S — CID 55508071

IUPAC2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSc2ccccc2F)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15FN4O3S/c1-12-10-17(20-18(24)11-27-16-5-3-2-4-15(16)19)22(21-12)13-6-8-14(9-7-13)23(25)26/h2-10H,11H2,1H3,(H,20,24)
InChIKeyBLCDBDAMYFXRHF-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.96
Rot. Bonds6

About 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide

2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide (PubChem CID 55508071) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
PubChem CID55508071
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSc2ccccc2F)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15FN4O3S/c1-12-10-17(20-18(24)11-27-16-5-3-2-4-15(16)19)22(21-12)13-6-8-14(9-7-13)23(25)26/h2-10H,11H2,1H3,(H,20,24)
InChIKeyBLCDBDAMYFXRHF-UHFFFAOYSA-N
XLogP3.96
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
(E)-3-(2-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520601
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535314
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
CID 55520788
3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55520210
2-(4-fluorophenyl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7228912
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
2-(2-methyl-N-methylsulfonylanilino)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55507914

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide (CID 55508071) is 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide is Cc1cc(NC(=O)CSc2ccccc2F)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The InChIKey is BLCDBDAMYFXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-12-10-17(20-18(24)11-27-16-5-3-2-4-15(16)19)22(21-12)13-6-8-14(9-7-13)23(25)26/h2-10H,11H2,1H3,(H,20,24).
What are the key properties of 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide has a molecular weight of 386.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 55508071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).