5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal

C66H54Cl2F6N6O7 — CID 161202944

IUPAC5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
SMILESC(=C/c1cccc2c1OCO2)\c1ccn[nH]1.Cc1ccc(/C=C/C=O)c(Cl)c1.Cc1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C/C=C/c1cccc2c1OCO2.O=C/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11ClN2.C12H9F3N2.C12H10N2O2.C10H9ClO.C10H7F3O.C10H8O3/c1-9-2-3-10(12(13)8-9)4-5-11-6-7-14-15-11;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;1-8-4-5-9(3-2-6-12)10(11)7-8;11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;11-6-2-4-8-3-1-5-9-10(8)13-7-12-9/h2-8H,1H3,(H,14,15);1-8H,(H,16,17);1-7H,8H2,(H,13,14);2-7H,1H3;1-7H;1-6H,7H2/b5-4+;6-5+;5-4+;3-2+;5-3+;4-2+
InChIKeyUVFLSPHWQDLBDX-GHLMUYAWSA-N
MW1228.09 g/mol
LogP16.86
Rot. Bonds12

About 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal

5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 161202944) has the molecular formula C66H54Cl2F6N6O7 and a molecular weight of 1228.09 g/mol. Its IUPAC name is 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID161202944
Molecular FormulaC66H54Cl2F6N6O7
Molecular Weight1228.09 g/mol
Exact Mass1226.33
IUPAC Name5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal
SMILESC(=C/c1cccc2c1OCO2)\c1ccn[nH]1.Cc1ccc(/C=C/C=O)c(Cl)c1.Cc1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C/C=C/c1cccc2c1OCO2.O=C/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11ClN2.C12H9F3N2.C12H10N2O2.C10H9ClO.C10H7F3O.C10H8O3/c1-9-2-3-10(12(13)8-9)4-5-11-6-7-14-15-11;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;1-8-4-5-9(3-2-6-12)10(11)7-8;11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;11-6-2-4-8-3-1-5-9-10(8)13-7-12-9/h2-8H,1H3,(H,14,15);1-8H,(H,16,17);1-7H,8H2,(H,13,14);2-7H,1H3;1-7H;1-6H,7H2/b5-4+;6-5+;5-4+;3-2+;5-3+;4-2+
InChIKeyUVFLSPHWQDLBDX-GHLMUYAWSA-N
XLogP16.86
TPSA174.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.09
LogP ≤ 516.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-[2-chloro-3-[4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1,3-benzodioxol-5-yl]-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 91013572
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;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;bis(5-[(E)-2-phenylethenyl]-1H-pyrazole);5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 158044870
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-[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-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 158095957
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;bis(5-[(E)-2-phenylethenyl]-1H-pyrazole);5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 158488810
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;methane;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 158538305
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-[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-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 158640037
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 160951952
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-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
CID 161763434

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal (CID 161202944) is 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal is C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.Cc1ccc(/C=C/C=O)c(Cl)c1.Cc1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C/C=C/c1cccc2c1OCO2.O=C/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is UVFLSPHWQDLBDX-GHLMUYAWSA-N. The full InChI is InChI=1S/C12H11ClN2.C12H9F3N2.C12H10N2O2.C10H9ClO.C10H7F3O.C10H8O3/c1-9-2-3-10(12(13)8-9)4-5-11-6-7-14-15-11;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;1-8-4-5-9(3-2-6-12)10(11)7-8;11-10(12,13)9-6-2-1-4-8(9)5-3-7-14;11-6-2-4-8-3-1-5-9-10(8)13-7-12-9/h2-8H,1H3,(H,14,15);1-8H,(H,16,17);1-7H,8H2,(H,13,14);2-7H,1H3;1-7H;1-6H,7H2/b5-4+;6-5+;5-4+;3-2+;5-3+;4-2+.
What are the key properties of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal?
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 1228.09 g/mol, XLogP of 16.86, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(E)-3-(1,3-benzodioxol-4-yl)prop-2-enal;5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;(E)-3-(2-chloro-4-methylphenyl)prop-2-enal;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 161202944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).