ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate

C25H34ClFN4O4S — CID 142417326

About ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate

ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate (PubChem CID 142417326) has the molecular formula C25H34ClFN4O4S and a molecular weight of 541.09 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate
• PubChem CID: 142417326
• Molecular Formula: C25H34ClFN4O4S
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.20
• IUPAC Name: ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate
• SMILES: CCOC(=O)c1c(Cc2ccc(SN(C)C)c(Cl)c2)c(C)nn1C/C(F)=C/CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H34ClFN4O4S/c1-8-34-23(32)22-19(13-17-9-10-21(20(26)14-17)36-30(6)7)16(2)29-31(22)15-18(27)11-12-28-24(33)35-25(3,4)5/h9-11,14H,8,12-13,15H2,1-7H3,(H,28,33)/b18-11-
• InChIKey: GAEIXJLNRYWDBQ-WQRHYEAKSA-N
• XLogP: 5.56
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate?

The IUPAC name of ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate (CID 142417326) is ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate?

The canonical SMILES for ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cc2ccc(SN(C)C)c(Cl)c2)c(C)nn1C/C(F)=C/CNC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate?

The InChIKey is GAEIXJLNRYWDBQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H34ClFN4O4S/c1-8-34-23(32)22-19(13-17-9-10-21(20(26)14-17)36-30(6)7)16(2)29-31(22)15-18(27)11-12-28-24(33)35-25(3,4)5/h9-11,14H,8,12-13,15H2,1-7H3,(H,28,33)/b18-11-.

What are the key properties of ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate?

ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate has a molecular weight of 541.09 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 142417326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).