5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole

C61H50Cl2F3N11O4 — CID 158516840

IUPAC5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
SMILESC(=C/c1cccc2[nH]ccc12)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COC(=O)c1ccccc1/C=C/c1ccn[nH]1.Clc1ccccc1/C=C/c1ccn[nH]1.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C13H11N3.C13H12N2O2.C12H8ClF3N2.C12H10N2O2.C11H9ClN2/c1-2-10(4-5-11-6-9-15-16-11)12-7-8-14-13(12)3-1;1-17-13(16)12-5-3-2-4-10(12)6-7-11-8-9-14-15-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;12-11-4-2-1-3-9(11)5-6-10-7-8-13-14-10/h1-9,14H,(H,15,16);2-9H,1H3,(H,14,15);1-7H,(H,17,18);1-7H,8H2,(H,13,14);1-8H,(H,13,14)/b5-4+;7-6+;4-2+;5-4+;6-5+
InChIKeyHLSPYJAMZHCIGE-XDHBWVOOSA-N
MW1129.04 g/mol
LogP15.22
Rot. Bonds11

About 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole

5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole (PubChem CID 158516840) has the molecular formula C61H50Cl2F3N11O4 and a molecular weight of 1129.04 g/mol. Its IUPAC name is 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole.

Molecular Properties

Compound Name5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
PubChem CID158516840
Molecular FormulaC61H50Cl2F3N11O4
Molecular Weight1129.04 g/mol
Exact Mass1127.34
IUPAC Name5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
SMILESC(=C/c1cccc2[nH]ccc12)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COC(=O)c1ccccc1/C=C/c1ccn[nH]1.Clc1ccccc1/C=C/c1ccn[nH]1.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C13H11N3.C13H12N2O2.C12H8ClF3N2.C12H10N2O2.C11H9ClN2/c1-2-10(4-5-11-6-9-15-16-11)12-7-8-14-13(12)3-1;1-17-13(16)12-5-3-2-4-10(12)6-7-11-8-9-14-15-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;12-11-4-2-1-3-9(11)5-6-10-7-8-13-14-10/h1-9,14H,(H,15,16);2-9H,1H3,(H,14,15);1-7H,(H,17,18);1-7H,8H2,(H,13,14);1-8H,(H,13,14)/b5-4+;7-6+;4-2+;5-4+;6-5+
InChIKeyHLSPYJAMZHCIGE-XDHBWVOOSA-N
XLogP15.22
TPSA203.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.04
LogP ≤ 515.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole with MolForge

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Related Compounds

5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[4-(diethoxymethyl)phenyl]ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 157060009
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 157106426
1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
CID 157494550
3-(1,3-benzodioxol-5-yl)-4-chloro-1H-indazole;3-(4-chloro-1H-indazol-3-yl)benzamide;4-(4-chloro-1H-indazol-3-yl)benzamide;[3-(4-chloro-1H-indazol-3-yl)phenyl]methanol;[4-(4-chloro-1H-indazol-3-yl)phenyl]methanol;2-[3-(4-chloro-1H-indazol-3-yl)phenyl]propan-2-ol;4-chloro-3-pyridin-3-yl-1H-indazole;3-(1H-indazol-3-yl)benzoic acid;4-[5-(trifluoromethyl)-1H-indazol-3-yl]phenol
CID 158995027
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;[3-[(E)-2-phenylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 159941951
1-(1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-5-yl)butane-1,4-dione
CID 160049069
1,3-benzodioxole-4-carbaldehyde;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-methylbenzaldehyde;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;2-(trifluoromethyl)benzaldehyde;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
CID 160447338
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 161263694
1,3-benzodioxole-4-carbaldehyde;5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-methylbenzaldehyde;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;2-(trifluoromethyl)benzaldehyde;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
CID 161523372
1,3-benzodioxole-4-carbaldehyde;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;2-chloro-4-(trifluoromethyl)benzaldehyde;(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enal;1H-indole-4-carbaldehyde;(E)-3-(1H-indol-4-yl)prop-2-enal;methyl 2-formylbenzoate;methyl 2-[(E)-3-oxoprop-1-enyl]benzoate;2-(trifluoromethyl)benzaldehyde;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
CID 161538845
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(1H-inden-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 161613976

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
The IUPAC name of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole (CID 158516840) is 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole.
What is the SMILES notation for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
The canonical SMILES for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole is C(=C/c1cccc2[nH]ccc12)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COC(=O)c1ccccc1/C=C/c1ccn[nH]1.Clc1ccccc1/C=C/c1ccn[nH]1.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.
What is the InChIKey of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
The InChIKey is HLSPYJAMZHCIGE-XDHBWVOOSA-N. The full InChI is InChI=1S/C13H11N3.C13H12N2O2.C12H8ClF3N2.C12H10N2O2.C11H9ClN2/c1-2-10(4-5-11-6-9-15-16-11)12-7-8-14-13(12)3-1;1-17-13(16)12-5-3-2-4-10(12)6-7-11-8-9-14-15-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;12-11-4-2-1-3-9(11)5-6-10-7-8-13-14-10/h1-9,14H,(H,15,16);2-9H,1H3,(H,14,15);1-7H,(H,17,18);1-7H,8H2,(H,13,14);1-8H,(H,13,14)/b5-4+;7-6+;4-2+;5-4+;6-5+.
What are the key properties of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole has a molecular weight of 1129.04 g/mol, XLogP of 15.22, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;methyl 2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]benzoate;4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole is sourced from PubChem (CID 158516840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).