7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]

C25H24N2O4 — CID 68843027

About 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]

7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane] (PubChem CID 68843027) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane].

Molecular Properties

• Compound Name: 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]
• PubChem CID: 68843027
• Molecular Formula: C25H24N2O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.17
• IUPAC Name: 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]
• SMILES: CC1=CC2(CCC2)c2ccccc2O1.Cc1ccc2c(c1)OCc1c-2n[nH]c1C(=O)O
• InChI: InChI=1S/C13H14O.C12H10N2O3/c1-10-9-13(7-4-8-13)11-5-2-3-6-12(11)14-10;1-6-2-3-7-9(4-6)17-5-8-10(7)13-14-11(8)12(15)16/h2-3,5-6,9H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: PMWIRGMQPYIAQC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]?

The IUPAC name of 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane] (CID 68843027) is 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane].

What is the SMILES notation for 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]?

The canonical SMILES for 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane] is CC1=CC2(CCC2)c2ccccc2O1.Cc1ccc2c(c1)OCc1c-2n[nH]c1C(=O)O.

What is the InChIKey of 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]?

The InChIKey is PMWIRGMQPYIAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.C12H10N2O3/c1-10-9-13(7-4-8-13)11-5-2-3-6-12(11)14-10;1-6-2-3-7-9(4-6)17-5-8-10(7)13-14-11(8)12(15)16/h2-3,5-6,9H,4,7-8H2,1H3;2-4H,5H2,1H3,(H,13,14)(H,15,16).

What are the key properties of 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane]?

7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane] has a molecular weight of 416.48 g/mol, XLogP of 5.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid;2-methylspiro[chromene-4,1'-cyclobutane] is sourced from PubChem (CID 68843027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).