formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate

C22H21N5O6 — CID 171329558

About formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate

formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate (PubChem CID 171329558) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate
• PubChem CID: 171329558
• Molecular Formula: C22H21N5O6
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.15
• IUPAC Name: formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate
• SMILES: CCc1c(-c2ccc3c(c2)OCCO3)nc(N)c(C#N)c1-c1cn[nH]c1C(=O)OC.O=CO
• InChI: InChI=1S/C21H19N5O4.CH2O2/c1-3-12-17(14-10-24-26-19(14)21(27)28-2)13(9-22)20(23)25-18(12)11-4-5-15-16(8-11)30-7-6-29-15;2-1-3/h4-5,8,10H,3,6-7H2,1-2H3,(H2,23,25)(H,24,26);1H,(H,2,3)
• InChIKey: NMJGGHBWFMBPJN-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 173.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate?

The IUPAC name of formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate (CID 171329558) is formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate.

What is the SMILES notation for formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate?

The canonical SMILES for formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate is CCc1c(-c2ccc3c(c2)OCCO3)nc(N)c(C#N)c1-c1cn[nH]c1C(=O)OC.O=CO.

What is the InChIKey of formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate?

The InChIKey is NMJGGHBWFMBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4.CH2O2/c1-3-12-17(14-10-24-26-19(14)21(27)28-2)13(9-22)20(23)25-18(12)11-4-5-15-16(8-11)30-7-6-29-15;2-1-3/h4-5,8,10H,3,6-7H2,1-2H3,(H2,23,25)(H,24,26);1H,(H,2,3).

What are the key properties of formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate?

formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 171329558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).