2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide

C20H17BrF2N4O3S — CID 19520020

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
SMILESCc1ccc(Sc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17BrF2N4O3S/c1-11-3-5-15(6-4-11)31-16-8-13(7-14(9-16)27(29)30)24-17(28)10-26-12(2)18(21)19(25-26)20(22)23/h3-9,20H,10H2,1-2H3,(H,24,28)
InChIKeyBDLLWWJDQBUEQJ-UHFFFAOYSA-N
MW511.35 g/mol
LogP5.90
Rot. Bonds7

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide (PubChem CID 19520020) has the molecular formula C20H17BrF2N4O3S and a molecular weight of 511.35 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
PubChem CID19520020
Molecular FormulaC20H17BrF2N4O3S
Molecular Weight511.35 g/mol
Exact Mass510.02
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
SMILESCc1ccc(Sc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17BrF2N4O3S/c1-11-3-5-15(6-4-11)31-16-8-13(7-14(9-16)27(29)30)24-17(28)10-26-12(2)18(21)19(25-26)20(22)23/h3-9,20H,10H2,1-2H3,(H,24,28)
InChIKeyBDLLWWJDQBUEQJ-UHFFFAOYSA-N
XLogP5.90
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.90
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

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520626
2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485469
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19267342
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide (CID 19520020) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide is Cc1ccc(Sc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
The InChIKey is BDLLWWJDQBUEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O3S/c1-11-3-5-15(6-4-11)31-16-8-13(7-14(9-16)27(29)30)24-17(28)10-26-12(2)18(21)19(25-26)20(22)23/h3-9,20H,10H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide has a molecular weight of 511.35 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide is sourced from PubChem (CID 19520020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).