(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C18H17FN4O3 — CID 18147591

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCc1noc(COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n1
InChIInChI=1S/C18H17FN4O3/c1-11-20-16(26-22-11)10-25-18(24)17-14-4-2-3-5-15(14)23(21-17)13-8-6-12(19)7-9-13/h6-9H,2-5,10H2,1H3
InChIKeyZYQBAHGUFNJPHB-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.94
Rot. Bonds4

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 18147591) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID18147591
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCc1noc(COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n1
InChIInChI=1S/C18H17FN4O3/c1-11-20-16(26-22-11)10-25-18(24)17-14-4-2-3-5-15(14)23(21-17)13-8-6-12(19)7-9-13/h6-9H,2-5,10H2,1H3
InChIKeyZYQBAHGUFNJPHB-UHFFFAOYSA-N
XLogP2.94
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 18147591) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is Cc1noc(COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is ZYQBAHGUFNJPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-11-20-16(26-22-11)10-25-18(24)17-14-4-2-3-5-15(14)23(21-17)13-8-6-12(19)7-9-13/h6-9H,2-5,10H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 356.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 18147591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).