tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate

C24H28FN5O2 — CID 134341523

IUPACtert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
SMILESC=Cc1c(/C=C(\C)c2c(C)cc(N)cc2F)c(-c2cnn(C)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FN5O2/c1-8-20-18(10-15(3)21-14(2)9-17(26)11-19(21)25)22(16-12-27-29(7)13-16)28-30(20)23(31)32-24(4,5)6/h8-13H,1,26H2,2-7H3/b15-10+
InChIKeyLTYYOOTWWKJUDY-XNTDXEJSSA-N
MW437.52 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate

tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate (PubChem CID 134341523) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
PubChem CID134341523
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Nametert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
SMILESC=Cc1c(/C=C(\C)c2c(C)cc(N)cc2F)c(-c2cnn(C)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FN5O2/c1-8-20-18(10-15(3)21-14(2)9-17(26)11-19(21)25)22(16-12-27-29(7)13-16)28-30(20)23(31)32-24(4,5)6/h8-13H,1,26H2,2-7H3/b15-10+
InChIKeyLTYYOOTWWKJUDY-XNTDXEJSSA-N
XLogP5.30
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 129071131
CID 129071131
CID 476930
CID 476930
CID 476932
CID 476932
CID 476933
CID 476933
CID 476934
CID 476934
CID 476935
CID 476935
CID 476936
CID 476936
CID 476941
CID 476941
CID 476945
CID 476945
CID 75385182
CID 75385182
CID 10023981
CID 10023981
CID 23588927
CID 23588927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate (CID 134341523) is tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate is C=Cc1c(/C=C(\C)c2c(C)cc(N)cc2F)c(-c2cnn(C)c2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
The InChIKey is LTYYOOTWWKJUDY-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-8-20-18(10-15(3)21-14(2)9-17(26)11-19(21)25)22(16-12-27-29(7)13-16)28-30(20)23(31)32-24(4,5)6/h8-13H,1,26H2,2-7H3/b15-10+.
What are the key properties of tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 134341523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).