5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide

C60H55Cl3N18O6 — CID 159221835

IUPAC5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CC1.[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
InChIInChI=1S/C21H19ClN6O2.C20H19ClN6O2.C19H17ClN6O2/c1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28;1-23-17(22)12-3-5-13(6-4-12)19(28)26-18-16(11-24-27(18)2)20(29)25-15-9-7-14(21)8-10-15;1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29);3-11H,1-2H3,(H2,22,23)(H,25,29)(H,26,28);2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)/b23-18-;;
InChIKeyKRUDOKJIQKEKDR-GWVWRDIQSA-N
MW1230.58 g/mol
LogP8.99
Rot. Bonds15

About 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide

5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide (PubChem CID 159221835) has the molecular formula C60H55Cl3N18O6 and a molecular weight of 1230.58 g/mol. Its IUPAC name is 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide
PubChem CID159221835
Molecular FormulaC60H55Cl3N18O6
Molecular Weight1230.58 g/mol
Exact Mass1228.36
IUPAC Name5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CC1.[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
InChIInChI=1S/C21H19ClN6O2.C20H19ClN6O2.C19H17ClN6O2/c1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28;1-23-17(22)12-3-5-13(6-4-12)19(28)26-18-16(11-24-27(18)2)20(29)25-15-9-7-14(21)8-10-15;1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29);3-11H,1-2H3,(H2,22,23)(H,25,29)(H,26,28);2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)/b23-18-;;
InChIKeyKRUDOKJIQKEKDR-GWVWRDIQSA-N
XLogP8.99
TPSA343.17 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.58
LogP ≤ 58.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide (CID 159221835) is 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide is C/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CC1.[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.
What is the InChIKey of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The InChIKey is KRUDOKJIQKEKDR-GWVWRDIQSA-N. The full InChI is InChI=1S/C21H19ClN6O2.C20H19ClN6O2.C19H17ClN6O2/c1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28;1-23-17(22)12-3-5-13(6-4-12)19(28)26-18-16(11-24-27(18)2)20(29)25-15-9-7-14(21)8-10-15;1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29);3-11H,1-2H3,(H2,22,23)(H,25,29)(H,26,28);2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)/b23-18-;;.
What are the key properties of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide?
5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide has a molecular weight of 1230.58 g/mol, XLogP of 8.99, 15 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 159221835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).