5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole

C16H13ClFN3 — CID 122544500

IUPAC5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole
SMILESC=C(C)c1c2cc(-c3cc(Cl)ncc3F)ccc2nn1C
InChIInChI=1S/C16H13ClFN3/c1-9(2)16-12-6-10(4-5-14(12)20-21(16)3)11-7-15(17)19-8-13(11)18/h4-8H,1H2,2-3H3
InChIKeySTQBGALKTJBEKY-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.46
Rot. Bonds2

About 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole

5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole (PubChem CID 122544500) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole.

Molecular Properties

Compound Name5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole
PubChem CID122544500
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole
SMILESC=C(C)c1c2cc(-c3cc(Cl)ncc3F)ccc2nn1C
InChIInChI=1S/C16H13ClFN3/c1-9(2)16-12-6-10(4-5-14(12)20-21(16)3)11-7-15(17)19-8-13(11)18/h4-8H,1H2,2-3H3
InChIKeySTQBGALKTJBEKY-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole?
The IUPAC name of 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole (CID 122544500) is 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole.
What is the SMILES notation for 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole?
The canonical SMILES for 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole is C=C(C)c1c2cc(-c3cc(Cl)ncc3F)ccc2nn1C.
What is the InChIKey of 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole?
The InChIKey is STQBGALKTJBEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-9(2)16-12-6-10(4-5-14(12)20-21(16)3)11-7-15(17)19-8-13(11)18/h4-8H,1H2,2-3H3.
What are the key properties of 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole?
5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole has a molecular weight of 301.75 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-prop-1-en-2-ylindazole is sourced from PubChem (CID 122544500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).