3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole

C20H21FN4 — CID 134402303

IUPAC3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole
SMILESCCc1nn(C)c2c(CC(C)c3[nH]nc4cc(F)ccc34)cccc12
InChIInChI=1S/C20H21FN4/c1-4-17-16-7-5-6-13(20(16)25(3)24-17)10-12(2)19-15-9-8-14(21)11-18(15)22-23-19/h5-9,11-12H,4,10H2,1-3H3,(H,22,23)
InChIKeySMMBHNACVVUDEO-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.50
Rot. Bonds4

About 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole

3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole (PubChem CID 134402303) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole.

Molecular Properties

Compound Name3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole
PubChem CID134402303
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole
SMILESCCc1nn(C)c2c(CC(C)c3[nH]nc4cc(F)ccc34)cccc12
InChIInChI=1S/C20H21FN4/c1-4-17-16-7-5-6-13(20(16)25(3)24-17)10-12(2)19-15-9-8-14(21)11-18(15)22-23-19/h5-9,11-12H,4,10H2,1-3H3,(H,22,23)
InChIKeySMMBHNACVVUDEO-UHFFFAOYSA-N
XLogP4.50
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole?
The IUPAC name of 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole (CID 134402303) is 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole.
What is the SMILES notation for 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole?
The canonical SMILES for 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole is CCc1nn(C)c2c(CC(C)c3[nH]nc4cc(F)ccc34)cccc12.
What is the InChIKey of 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole?
The InChIKey is SMMBHNACVVUDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-4-17-16-7-5-6-13(20(16)25(3)24-17)10-12(2)19-15-9-8-14(21)11-18(15)22-23-19/h5-9,11-12H,4,10H2,1-3H3,(H,22,23).
What are the key properties of 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole?
3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole has a molecular weight of 336.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[2-(6-fluoro-2H-indazol-3-yl)propyl]-1-methylindazole is sourced from PubChem (CID 134402303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).