1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione

C17H13FN2O2 — CID 90354457

IUPAC1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1F
InChIInChI=1S/C17H13FN2O2/c18-13-7-3-1-5-11(13)15(21)9-10-16(22)17-12-6-2-4-8-14(12)19-20-17/h1-8H,9-10H2,(H,19,20)
InChIKeyTWUZLHBXBCKVHM-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.55
Rot. Bonds5

About 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione

1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione (PubChem CID 90354457) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione
PubChem CID90354457
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1F
InChIInChI=1S/C17H13FN2O2/c18-13-7-3-1-5-11(13)15(21)9-10-16(22)17-12-6-2-4-8-14(12)19-20-17/h1-8H,9-10H2,(H,19,20)
InChIKeyTWUZLHBXBCKVHM-UHFFFAOYSA-N
XLogP3.55
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

anthra(1,9-cd)pyrazol-6(2H)-one
CID 8515
1H-Indazole-3-carboxamide
CID 20978176
Cumyl-inaca
CID 117645167
N'-benzoyl-1H-indazole-3-carbohydrazide
CID 4789701
2,2,2-trifluoro-1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone
CID 155424830
N-(4-acetylphenyl)-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
CID 164628855
1-(1H-indazol-3-yl)ethan-1-one
CID 15684169
Indazole-3-carbaldehyde
CID 11367068
phenyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone
CID 21877271
(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone
CID 21877276
1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90354733
1H-indazole-3-carbohydrazide
CID 2727853

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione (CID 90354457) is 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione is O=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione?
The InChIKey is TWUZLHBXBCKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c18-13-7-3-1-5-11(13)15(21)9-10-16(22)17-12-6-2-4-8-14(12)19-20-17/h1-8H,9-10H2,(H,19,20).
What are the key properties of 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione?
1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione has a molecular weight of 296.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(1H-indazol-3-yl)butane-1,4-dione is sourced from PubChem (CID 90354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).