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

C24H16ClF3N4O2 — CID 91013572

IUPAC5-[(E)-2-[2-chloro-3-[4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1,3-benzodioxol-5-yl]-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
SMILESFC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1-c1ccc2c(c1/C=C/c1ccn[nH]1)OCO2
InChIInChI=1S/C24H16ClF3N4O2/c25-22-14(1-3-15-9-11-29-31-15)2-7-19(24(26,27)28)21(22)17-6-8-20-23(34-13-33-20)18(17)5-4-16-10-12-30-32-16/h1-12H,13H2,(H,29,31)(H,30,32)/b3-1+,5-4+
InChIKeyDTCBURUEEIOUTM-QDDGPSEESA-N
MW484.87 g/mol
LogP6.54
Rot. Bonds5

About 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

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 (PubChem CID 91013572) has the molecular formula C24H16ClF3N4O2 and a molecular weight of 484.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(E)-2-[2-chloro-3-[4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1,3-benzodioxol-5-yl]-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
PubChem CID91013572
Molecular FormulaC24H16ClF3N4O2
Molecular Weight484.87 g/mol
Exact Mass484.09
IUPAC Name5-[(E)-2-[2-chloro-3-[4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1,3-benzodioxol-5-yl]-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
SMILESFC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1-c1ccc2c(c1/C=C/c1ccn[nH]1)OCO2
InChIInChI=1S/C24H16ClF3N4O2/c25-22-14(1-3-15-9-11-29-31-15)2-7-19(24(26,27)28)21(22)17-6-8-20-23(34-13-33-20)18(17)5-4-16-10-12-30-32-16/h1-12H,13H2,(H,29,31)(H,30,32)/b3-1+,5-4+
InChIKeyDTCBURUEEIOUTM-QDDGPSEESA-N
XLogP6.54
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1-c1ccc2c(c1/C=C/c1ccn[nH]1)OCO2.
What is the InChIKey of 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?
The InChIKey is DTCBURUEEIOUTM-QDDGPSEESA-N. The full InChI is InChI=1S/C24H16ClF3N4O2/c25-22-14(1-3-15-9-11-29-31-15)2-7-19(24(26,27)28)21(22)17-6-8-20-23(34-13-33-20)18(17)5-4-16-10-12-30-32-16/h1-12H,13H2,(H,29,31)(H,30,32)/b3-1+,5-4+.
What are the key properties of 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?
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 has a molecular weight of 484.87 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91013572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).