5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide

C25H26ClFN6O2S — CID 87306307

About 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 87306307) has the molecular formula C25H26ClFN6O2S and a molecular weight of 529.04 g/mol. Its IUPAC name is 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
• PubChem CID: 87306307
• Molecular Formula: C25H26ClFN6O2S
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.15
• IUPAC Name: 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
• SMILES: Cc1nn(C)c(Cl)c1S(=O)(=O)N(CC#N)C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2
• InChI: InChI=1S/C25H26ClFN6O2S/c1-15-21-13-29-33(20-8-6-19(27)7-9-20)22(21)12-17-4-5-18(23(15)17)14-32(11-10-28)36(34,35)24-16(2)30-31(3)25(24)26/h6-9,12-13,15,18,29H,4-5,11,14H2,1-3H3/t15-,18+/m0/s1
• InChIKey: NWSMYISHZTWCIL-MAUKXSAKSA-N
• XLogP: 4.18
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?

The IUPAC name of 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 87306307) is 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide.

What is the SMILES notation for 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?

The canonical SMILES for 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N(CC#N)C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2.

What is the InChIKey of 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?

The InChIKey is NWSMYISHZTWCIL-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H26ClFN6O2S/c1-15-21-13-29-33(20-8-6-19(27)7-9-20)22(21)12-17-4-5-18(23(15)17)14-32(11-10-28)36(34,35)24-16(2)30-31(3)25(24)26/h6-9,12-13,15,18,29H,4-5,11,14H2,1-3H3/t15-,18+/m0/s1.

What are the key properties of 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?

5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 529.04 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 87306307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).