4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine

C61H85ClN12O6 — CID 157450951

About 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine

4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine (PubChem CID 157450951) has the molecular formula C61H85ClN12O6 and a molecular weight of 1117.88 g/mol. Its IUPAC name is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine
• PubChem CID: 157450951
• Molecular Formula: C61H85ClN12O6
• Molecular Weight: 1117.88 g/mol
• Exact Mass: 1116.64
• IUPAC Name: 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine
• SMILES: C1CCC2=NCCCN2CC1.CN(C)CCN(C)C.NCC1CCOCC1.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(NCC2CCOCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C23H26N4O3.C17H14ClN3O2.C9H16N2.C6H16N2.C6H13NO/c28-23(29)19-13-18(24-14-15-9-11-30-12-10-15)20-21(16-5-4-6-16)26-27(22(20)25-19)17-7-2-1-3-8-17;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-2-5-9-10-6-4-8-11(9)7-3-1;1-7(2)5-6-8(3)4;7-5-6-1-3-8-4-2-6/h1-3,7-8,13,15-16H,4-6,9-12,14H2,(H,24,25)(H,28,29);1-3,7-10H,4-6H2,(H,22,23);1-8H2;5-6H2,1-4H3;6H,1-5,7H2
• InChIKey: BSUIJCRCMSNDPU-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 214.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.88
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine?

The IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine (CID 157450951) is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine.

What is the SMILES notation for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine?

The canonical SMILES for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine is C1CCC2=NCCCN2CC1.CN(C)CCN(C)C.NCC1CCOCC1.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(NCC2CCOCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine?

The InChIKey is BSUIJCRCMSNDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C17H14ClN3O2.C9H16N2.C6H16N2.C6H13NO/c28-23(29)19-13-18(24-14-15-9-11-30-12-10-15)20-21(16-5-4-6-16)26-27(22(20)25-19)17-7-2-1-3-8-17;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-2-5-9-10-6-4-8-11(9)7-3-1;1-7(2)5-6-8(3)4;7-5-6-1-3-8-4-2-6/h1-3,7-8,13,15-16H,4-6,9-12,14H2,(H,24,25)(H,28,29);1-3,7-10H,4-6H2,(H,22,23);1-8H2;5-6H2,1-4H3;6H,1-5,7H2.

What are the key properties of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine?

4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine has a molecular weight of 1117.88 g/mol, XLogP of 10.41, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(oxan-4-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;oxan-4-ylmethanamine;N,N,N',N'-tetramethylethane-1,2-diamine is sourced from PubChem (CID 157450951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).