1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide

C24H31ClF2N8O3S — CID 135900244

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 135900244) has the molecular formula C24H31ClF2N8O3S and a molecular weight of 585.08 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 135900244
• Molecular Formula: C24H31ClF2N8O3S
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide
• SMILES: CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.Cn1cc(C(=O)Nc2ccccc2CCC(C)(C)C)c(C(F)F)n1
• InChI: InChI=1S/C18H23F2N3O.C6H8ClN5O2S/c1-18(2,3)10-9-12-7-5-6-8-14(12)21-17(24)13-11-23(4)22-15(13)16(19)20;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h5-8,11,16H,9-10H2,1-4H3,(H,21,24);2H,3H2,1H3,(H2,8,10,11)
• InChIKey: QBMMELRCZPTYGC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 139.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide (CID 135900244) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide is CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.Cn1cc(C(=O)Nc2ccccc2CCC(C)(C)C)c(C(F)F)n1.

What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is QBMMELRCZPTYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O.C6H8ClN5O2S/c1-18(2,3)10-9-12-7-5-6-8-14(12)21-17(24)13-11-23(4)22-15(13)16(19)20;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h5-8,11,16H,9-10H2,1-4H3,(H,21,24);2H,3H2,1H3,(H2,8,10,11).

What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide?

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 585.08 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;3-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 135900244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).