tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate

C21H26F2N4O2 — CID 134341544

IUPACtert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
SMILESC=Cc1c(/C=C(\C)c2c(F)cc(CNC)cc2F)c(N)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F2N4O2/c1-7-17-14(19(24)26-27(17)20(28)29-21(3,4)5)8-12(2)18-15(22)9-13(11-25-6)10-16(18)23/h7-10,25H,1,11H2,2-6H3,(H2,24,26)/b12-8+
InChIKeyZSUDYLRNDHLPOC-XYOKQWHBSA-N
MW404.46 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate

tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate (PubChem CID 134341544) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
PubChem CID134341544
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nametert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
SMILESC=Cc1c(/C=C(\C)c2c(F)cc(CNC)cc2F)c(N)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F2N4O2/c1-7-17-14(19(24)26-27(17)20(28)29-21(3,4)5)8-12(2)18-15(22)9-13(11-25-6)10-16(18)23/h7-10,25H,1,11H2,2-6H3,(H2,24,26)/b12-8+
InChIKeyZSUDYLRNDHLPOC-XYOKQWHBSA-N
XLogP4.45
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 1-O-ethyl 3-[bis(4-fluorophenyl)methylcarbamoylamino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
CID 168300013
Methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 23084633
Ethyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 23084852
tert-butyl N-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamate
CID 57513843
Ethyl 4-[[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]piperidine-1-carboxylate
CID 57590147
tert-butyl 3-amino-5-(4-fluorophenyl)-1H-pyrazole-1-carboxylate
CID 59408733
Tert-butyl 3-amino-5-(2-fluorophenyl)pyrazole-1-carboxylate
CID 67187902
3-Amino-5-(4-trifluoromethyl-phenyl)-pyrazole-1-carboxylic acid tert-butyl ester
CID 67188592
3-Amino-5-(3-fluoro-phenyl)-pyrazole-1-carboxylic acid tert-butyl ester
CID 67274727
tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570155
tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate
CID 139501344
ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide
CID 145195112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate (CID 134341544) is tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate is C=Cc1c(/C=C(\C)c2c(F)cc(CNC)cc2F)c(N)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?
The InChIKey is ZSUDYLRNDHLPOC-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-7-17-14(19(24)26-27(17)20(28)29-21(3,4)5)8-12(2)18-15(22)9-13(11-25-6)10-16(18)23/h7-10,25H,1,11H2,2-6H3,(H2,24,26)/b12-8+.
What are the key properties of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?
tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate is sourced from PubChem (CID 134341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).