[1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate

C29H34N4O5 — CID 69365982

About [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate

[1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69365982) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
• PubChem CID: 69365982
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
• SMILES: Cc1cccc(C(=O)Nc2ccc(-n3cc(OC(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)n3)cc2)c1
• InChI: InChI=1S/C29H34N4O5/c1-18(2)33(28(35)21-10-8-19(3)9-11-21)26-25(38-29(36)37)17-32(31-26)24-14-12-23(13-15-24)30-27(34)22-7-5-6-20(4)16-22/h5-7,12-19,21H,8-11H2,1-4H3,(H,30,34)(H,36,37)
• InChIKey: OIZUDLDRNGYZMN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?

The IUPAC name of [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (CID 69365982) is [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is Cc1cccc(C(=O)Nc2ccc(-n3cc(OC(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)n3)cc2)c1.

What is the InChIKey of [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?

The InChIKey is OIZUDLDRNGYZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18(2)33(28(35)21-10-8-19(3)9-11-21)26-25(38-29(36)37)17-32(31-26)24-14-12-23(13-15-24)30-27(34)22-7-5-6-20(4)16-22/h5-7,12-19,21H,8-11H2,1-4H3,(H,30,34)(H,36,37).

What are the key properties of [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?

[1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 518.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69365982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).