N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide

C101H88BrCl3F3N27O12S — CID 161280429

IUPACN-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3SOON)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1
InChIInChI=1S/C21H17ClN6O2.C20H18BrN5O2.C20H17ClFN5O2.C20H19ClN6O4S.C20H17F2N5O2/c1-12(23)13-4-6-14(7-5-13)20(29)27-19-16(11-25-28(19)3)21(30)26-17-9-8-15(22)10-18(17)24-2;1-12(22)13-3-5-14(6-4-13)19(27)25-18-17(11-23-26(18)2)20(28)24-16-9-7-15(21)8-10-16;1-11(23)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-17-8-7-14(22)9-16(17)21;1-11(22)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-16-8-7-14(21)9-17(16)32-31-30-23;1-11(23)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-17-8-7-14(21)9-16(17)22/h4-11,23H,1,3H3,(H,26,30)(H,27,29);3-11,22H,1-2H3,(H,24,28)(H,25,27);3-10,23H,1-2H3,(H,25,29)(H,26,28);3-10,22H,23H2,1-2H3,(H,25,29)(H,26,28);3-10,23H,1-2H3,(H,25,29)(H,26,28)/b23-12+;22-12+;23-11+;22-11+;23-11+
InChIKeyVEZUWLZPWGMUJN-YSRKJXMMSA-N
MW2147.32 g/mol
LogP20.08
Rot. Bonds28

About N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide

N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide (PubChem CID 161280429) has the molecular formula C101H88BrCl3F3N27O12S and a molecular weight of 2147.32 g/mol. Its IUPAC name is N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide
PubChem CID161280429
Molecular FormulaC101H88BrCl3F3N27O12S
Molecular Weight2147.32 g/mol
Exact Mass2143.50
IUPAC NameN-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3SOON)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1
InChIInChI=1S/C21H17ClN6O2.C20H18BrN5O2.C20H17ClFN5O2.C20H19ClN6O4S.C20H17F2N5O2/c1-12(23)13-4-6-14(7-5-13)20(29)27-19-16(11-25-28(19)3)21(30)26-17-9-8-15(22)10-18(17)24-2;1-12(22)13-3-5-14(6-4-13)19(27)25-18-17(11-23-26(18)2)20(28)24-16-9-7-15(21)8-10-16;1-11(23)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-17-8-7-14(22)9-16(17)21;1-11(22)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-16-8-7-14(21)9-17(16)32-31-30-23;1-11(23)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-17-8-7-14(21)9-16(17)22/h4-11,23H,1,3H3,(H,26,30)(H,27,29);3-11,22H,1-2H3,(H,24,28)(H,25,27);3-10,23H,1-2H3,(H,25,29)(H,26,28);3-10,22H,23H2,1-2H3,(H,25,29)(H,26,28);3-10,23H,1-2H3,(H,25,29)(H,26,28)/b23-12+;22-12+;23-11+;22-11+;23-11+
InChIKeyVEZUWLZPWGMUJN-YSRKJXMMSA-N
XLogP20.08
TPSA548.19 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002147.32
LogP ≤ 520.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide (CID 161280429) is N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3SOON)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1.
What is the InChIKey of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide?
The InChIKey is VEZUWLZPWGMUJN-YSRKJXMMSA-N. The full InChI is InChI=1S/C21H17ClN6O2.C20H18BrN5O2.C20H17ClFN5O2.C20H19ClN6O4S.C20H17F2N5O2/c1-12(23)13-4-6-14(7-5-13)20(29)27-19-16(11-25-28(19)3)21(30)26-17-9-8-15(22)10-18(17)24-2;1-12(22)13-3-5-14(6-4-13)19(27)25-18-17(11-23-26(18)2)20(28)24-16-9-7-15(21)8-10-16;1-11(23)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-17-8-7-14(22)9-16(17)21;1-11(22)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-16-8-7-14(21)9-17(16)32-31-30-23;1-11(23)12-3-5-13(6-4-12)19(28)26-18-15(10-24-27(18)2)20(29)25-17-8-7-14(21)9-16(17)22/h4-11,23H,1,3H3,(H,26,30)(H,27,29);3-11,22H,1-2H3,(H,24,28)(H,25,27);3-10,23H,1-2H3,(H,25,29)(H,26,28);3-10,22H,23H2,1-2H3,(H,25,29)(H,26,28);3-10,23H,1-2H3,(H,25,29)(H,26,28)/b23-12+;22-12+;23-11+;22-11+;23-11+.
What are the key properties of N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide?
N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 2147.32 g/mol, XLogP of 20.08, 28 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoperoxysulfanyl-4-chlorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-bromophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[(4-ethanimidoylbenzoyl)amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 161280429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).