tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine

C50H63ClN10O4 — CID 160798196

About tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine

tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine (PubChem CID 160798196) has the molecular formula C50H63ClN10O4 and a molecular weight of 903.57 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine
• PubChem CID: 160798196
• Molecular Formula: C50H63ClN10O4
• Molecular Weight: 903.57 g/mol
• Exact Mass: 902.47
• IUPAC Name: tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine
• SMILES: CC(C)(C)OC(=O)CC1CCCCc2cc(-c3ccnc(Cl)c3)ncc21.Cn1cc(N)cn1.Cn1cc(Nc2cc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)ccn2)cn1
• InChI: InChI=1S/C25H31N5O2.C21H25ClN2O2.C4H7N3/c1-25(2,3)32-24(31)13-18-8-6-5-7-17-11-22(27-15-21(17)18)19-9-10-26-23(12-19)29-20-14-28-30(4)16-20;1-21(2,3)26-20(25)12-15-7-5-4-6-14-10-18(24-13-17(14)15)16-8-9-23-19(22)11-16;1-7-3-4(5)2-6-7/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,26,29);8-11,13,15H,4-7,12H2,1-3H3;2-3H,5H2,1H3
• InChIKey: SCSFRYDYDFYFCF-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 177.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.57
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine?

The IUPAC name of tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine (CID 160798196) is tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine.

What is the SMILES notation for tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine?

The canonical SMILES for tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine is CC(C)(C)OC(=O)CC1CCCCc2cc(-c3ccnc(Cl)c3)ncc21.Cn1cc(N)cn1.Cn1cc(Nc2cc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)ccn2)cn1.

What is the InChIKey of tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine?

The InChIKey is SCSFRYDYDFYFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.C21H25ClN2O2.C4H7N3/c1-25(2,3)32-24(31)13-18-8-6-5-7-17-11-22(27-15-21(17)18)19-9-10-26-23(12-19)29-20-14-28-30(4)16-20;1-21(2,3)26-20(25)12-15-7-5-4-6-14-10-18(24-13-17(14)15)16-8-9-23-19(22)11-16;1-7-3-4(5)2-6-7/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,26,29);8-11,13,15H,4-7,12H2,1-3H3;2-3H,5H2,1H3.

What are the key properties of tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine?

tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine has a molecular weight of 903.57 g/mol, XLogP of 10.50, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-(2-chloro-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;1-methylpyrazol-4-amine is sourced from PubChem (CID 160798196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).