5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate

C23H31FN6O3 — CID 144997785

About 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate

5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate (PubChem CID 144997785) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate
• PubChem CID: 144997785
• Molecular Formula: C23H31FN6O3
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.24
• IUPAC Name: 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1.CN1CC(c2nn(C)c(N)c2C#N)Oc2ccc(F)cc21
• InChI: InChI=1S/C14H14FN5O.C9H17NO2/c1-19-7-12(13-9(6-16)14(17)20(2)18-13)21-11-4-3-8(15)5-10(11)19;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-5,12H,7,17H2,1-2H3;4-7H2,1-3H3
• InChIKey: OOLDKNPWMWVPEC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 109.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate?

The IUPAC name of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate (CID 144997785) is 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate.

What is the SMILES notation for 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate?

The canonical SMILES for 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1.CN1CC(c2nn(C)c(N)c2C#N)Oc2ccc(F)cc21.

What is the InChIKey of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate?

The InChIKey is OOLDKNPWMWVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O.C9H17NO2/c1-19-7-12(13-9(6-16)14(17)20(2)18-13)21-11-4-3-8(15)5-10(11)19;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-5,12H,7,17H2,1-2H3;4-7H2,1-3H3.

What are the key properties of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate?

5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 144997785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).