5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole

C18H16ClFN2 — CID 141327756

IUPAC5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1F)c1ccc(Cl)cc1C
InChIInChI=1S/C18H16ClFN2/c1-3-12(15-6-5-14(19)8-11(15)2)9-13-4-7-17-16(18(13)20)10-21-22-17/h4-10H,3H2,1-2H3,(H,21,22)/b12-9+
InChIKeyGWCQEAVHRWQKBO-FMIVXFBMSA-N
MW314.79 g/mol
LogP5.61
Rot. Bonds3

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

5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole (PubChem CID 141327756) has the molecular formula C18H16ClFN2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole
PubChem CID141327756
Molecular FormulaC18H16ClFN2
Molecular Weight314.79 g/mol
Exact Mass314.10
IUPAC Name5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1F)c1ccc(Cl)cc1C
InChIInChI=1S/C18H16ClFN2/c1-3-12(15-6-5-14(19)8-11(15)2)9-13-4-7-17-16(18(13)20)10-21-22-17/h4-10H,3H2,1-2H3,(H,21,22)/b12-9+
InChIKeyGWCQEAVHRWQKBO-FMIVXFBMSA-N
XLogP5.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.79
LogP ≤ 55.61
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

N-(4-chloro-3-fluorophenyl)-1-(1H-indazol-5-yl)methanimine
CID 77844769
N-(3-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)methanimine
CID 77844770
(10R)-4-chloro-10-phenyl-3,6,7,8,9,10-hexahydropyrazolo[3,4-i][3]benzazepine
CID 9971880
(10R)-4-chloro-8-methyl-10-phenyl-6,7,9,10-tetrahydro-3H-pyrazolo[3,4-i][3]benzazepine
CID 10244974
6-(3-chlorophenyl)-4-(1H-indazol-5-yl)pyrimidin-2(1H)-one
CID 24759582
5-[2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645447
6-methyl-5-(2-(trifluoromethyl)phenyl)-1H-indazole
CID 90645460
5-(2-ethylphenyl)-1H-indazole
CID 90645444
5-(2-propan-2-ylphenyl)-1H-indazole
CID 90645445
5-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645452
4-fluoro-5-[2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645454
6-fluoro-5-[2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645455

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole?
The IUPAC name of 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole (CID 141327756) is 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole?
The canonical SMILES for 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole is CC/C(=C\c1ccc2[nH]ncc2c1F)c1ccc(Cl)cc1C.
What is the InChIKey of 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole?
The InChIKey is GWCQEAVHRWQKBO-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16ClFN2/c1-3-12(15-6-5-14(19)8-11(15)2)9-13-4-7-17-16(18(13)20)10-21-22-17/h4-10H,3H2,1-2H3,(H,21,22)/b12-9+.
What are the key properties of 5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole?
5-[(E)-2-(4-chloro-2-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole has a molecular weight of 314.79 g/mol, XLogP of 5.61, 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-methylphenyl)but-1-enyl]-4-fluoro-1H-indazole is sourced from PubChem (CID 141327756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).