5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole

C18H14ClF3N2 — CID 141327847

IUPAC5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N2/c1-2-12(7-11-3-6-17-13(8-11)10-23-24-17)15-5-4-14(19)9-16(15)18(20,21)22/h3-10H,2H2,1H3,(H,23,24)/b12-7+
InChIKeyZREHPTUJNIGAEJ-KPKJPENVSA-N
MW350.77 g/mol
LogP6.19
Rot. Bonds3

About 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole

5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole (PubChem CID 141327847) has the molecular formula C18H14ClF3N2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole
PubChem CID141327847
Molecular FormulaC18H14ClF3N2
Molecular Weight350.77 g/mol
Exact Mass350.08
IUPAC Name5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N2/c1-2-12(7-11-3-6-17-13(8-11)10-23-24-17)15-5-4-14(19)9-16(15)18(20,21)22/h3-10H,2H2,1H3,(H,23,24)/b12-7+
InChIKeyZREHPTUJNIGAEJ-KPKJPENVSA-N
XLogP6.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.77
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793336
5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole
CID 141327834
5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole
CID 141327819
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
(Z)-2-fluoro-3-(1H-indazol-5-yl)prop-2-enenitrile
CID 119090550
5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol
CID 123371846
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
CID 123222546
2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 123139083
2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid
CID 123403200
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol
CID 123388436
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(1,2-oxazolidin-2-yl)-1,3-thiazol-4-ol
CID 123541684
3-[4-[3,3,4-trideuterio-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123905443

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole (CID 141327847) is 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole is CC/C(=C\c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole?
The InChIKey is ZREHPTUJNIGAEJ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14ClF3N2/c1-2-12(7-11-3-6-17-13(8-11)10-23-24-17)15-5-4-14(19)9-16(15)18(20,21)22/h3-10H,2H2,1H3,(H,23,24)/b12-7+.
What are the key properties of 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole?
5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole has a molecular weight of 350.77 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole is sourced from PubChem (CID 141327847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).