tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone

C103H111N11O12 — CID 161481914

About tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone

tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone (PubChem CID 161481914) has the molecular formula C103H111N11O12 and a molecular weight of 1695.09 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
• PubChem CID: 161481914
• Molecular Formula: C103H111N11O12
• Molecular Weight: 1695.09 g/mol
• Exact Mass: 1693.84
• IUPAC Name: tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(CC(=O)c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3OCc3ccccc3)cc2CC1.Cc1ccn(C(=O)OC(C)(C)C)n1.O=C(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1ccccc1.O=C(Cc1cccc2c1CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1ccccc1
• InChI: InChI=1S/C38H43N3O6.2C28H27N3O2.C9H14N2O2/c1-37(2,3)46-35(43)40-18-16-28-13-12-27(20-30(28)17-19-40)21-33(42)32-15-14-29(22-34(32)45-25-26-10-8-7-9-11-26)31-23-39-41(24-31)36(44)47-38(4,5)6;32-27(15-23-8-4-7-21-11-13-29-14-12-25(21)23)26-10-9-22(24-17-30-31-18-24)16-28(26)33-19-20-5-2-1-3-6-20;32-27(15-21-6-7-22-10-12-29-13-11-24(22)14-21)26-9-8-23(25-17-30-31-18-25)16-28(26)33-19-20-4-2-1-3-5-20;1-7-5-6-11(10-7)8(12)13-9(2,3)4/h7-15,20,22-24H,16-19,21,25H2,1-6H3;1-10,16-18,29H,11-15,19H2,(H,30,31);1-9,14,16-18,29H,10-13,15,19H2,(H,30,31);5-6H,1-4H3
• InChIKey: WELYHOMTGVDXPM-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 278.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.09
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?

The IUPAC name of tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone (CID 161481914) is tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone.

What is the SMILES notation for tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?

The canonical SMILES for tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone is CC(C)(C)OC(=O)N1CCc2ccc(CC(=O)c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3OCc3ccccc3)cc2CC1.Cc1ccn(C(=O)OC(C)(C)C)n1.O=C(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1ccccc1.O=C(Cc1cccc2c1CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1ccccc1.

What is the InChIKey of tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?

The InChIKey is WELYHOMTGVDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O6.2C28H27N3O2.C9H14N2O2/c1-37(2,3)46-35(43)40-18-16-28-13-12-27(20-30(28)17-19-40)21-33(42)32-15-14-29(22-34(32)45-25-26-10-8-7-9-11-26)31-23-39-41(24-31)36(44)47-38(4,5)6;32-27(15-23-8-4-7-21-11-13-29-14-12-25(21)23)26-10-9-22(24-17-30-31-18-24)16-28(26)33-19-20-5-2-1-3-6-20;32-27(15-21-6-7-22-10-12-29-13-11-24(22)14-21)26-9-8-23(25-17-30-31-18-25)16-28(26)33-19-20-4-2-1-3-5-20;1-7-5-6-11(10-7)8(12)13-9(2,3)4/h7-15,20,22-24H,16-19,21,25H2,1-6H3;1-10,16-18,29H,11-15,19H2,(H,30,31);1-9,14,16-18,29H,10-13,15,19H2,(H,30,31);5-6H,1-4H3.

What are the key properties of tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?

tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone has a molecular weight of 1695.09 g/mol, XLogP of 19.19, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-phenylmethoxyphenyl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 3-methylpyrazole-1-carboxylate;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)ethanone;1-[2-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone is sourced from PubChem (CID 161481914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).