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

IUPACethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(SN(C)C)c(Cl)c2)c(C)nn1C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=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-
InChIKeyGAEIXJLNRYWDBQ-WQRHYEAKSA-N
MW541.09 g/mol
LogP5.56
Rot. Bonds10

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 Nameethyl 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 CID142417326
Molecular FormulaC25H34ClFN4O4S
Molecular Weight541.09 g/mol
Exact Mass540.20
IUPAC Nameethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(SN(C)C)c(Cl)c2)c(C)nn1C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=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-
InChIKeyGAEIXJLNRYWDBQ-WQRHYEAKSA-N
XLogP5.56
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).