7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid

C54H52BrN9O4 — CID 157206452

About 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid

7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid (PubChem CID 157206452) has the molecular formula C54H52BrN9O4 and a molecular weight of 970.97 g/mol. Its IUPAC name is 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid.

Molecular Properties

• Compound Name: 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid
• PubChem CID: 157206452
• Molecular Formula: C54H52BrN9O4
• Molecular Weight: 970.97 g/mol
• Exact Mass: 969.33
• IUPAC Name: 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid
• SMILES: CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(Br)cc4c32)C1.CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(C(=O)O)cc4c32)C1.COC(=O)c1ccc2[nH]c3c(c2c1)C1(Cc2cn[nH]c2-3)CC(C)C1
• InChI: InChI=1S/C19H19N3O2.C18H17N3O2.C17H16BrN3/c1-10-6-19(7-10)8-12-9-20-22-16(12)17-15(19)13-5-11(18(23)24-2)3-4-14(13)21-17;1-9-5-18(6-9)7-11-8-19-21-15(11)16-14(18)12-4-10(17(22)23)2-3-13(12)20-16;1-9-5-17(6-9)7-10-8-19-21-15(10)16-14(17)12-4-11(18)2-3-13(12)20-16/h3-5,9-10,21H,6-8H2,1-2H3,(H,20,22);2-4,8-9,20H,5-7H2,1H3,(H,19,21)(H,22,23);2-4,8-9,20H,5-7H2,1H3,(H,19,21)
• InChIKey: ARKJUVUOPQWDEY-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 197.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.97
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid?

The IUPAC name of 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid (CID 157206452) is 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid.

What is the SMILES notation for 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid?

The canonical SMILES for 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid is CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(Br)cc4c32)C1.CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(C(=O)O)cc4c32)C1.COC(=O)c1ccc2[nH]c3c(c2c1)C1(Cc2cn[nH]c2-3)CC(C)C1.

What is the InChIKey of 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid?

The InChIKey is ARKJUVUOPQWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C18H17N3O2.C17H16BrN3/c1-10-6-19(7-10)8-12-9-20-22-16(12)17-15(19)13-5-11(18(23)24-2)3-4-14(13)21-17;1-9-5-18(6-9)7-11-8-19-21-15(11)16-14(18)12-4-10(17(22)23)2-3-13(12)20-16;1-9-5-17(6-9)7-10-8-19-21-15(10)16-14(17)12-4-11(18)2-3-13(12)20-16/h3-5,9-10,21H,6-8H2,1-2H3,(H,20,22);2-4,8-9,20H,5-7H2,1H3,(H,19,21)(H,22,23);2-4,8-9,20H,5-7H2,1H3,(H,19,21).

What are the key properties of 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid?

7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid has a molecular weight of 970.97 g/mol, XLogP of 11.59, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane];methyl 3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylate;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid is sourced from PubChem (CID 157206452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).