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

C28H31ClN4O5 — CID 69364280

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

[1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69364280) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
• PubChem CID: 69364280
• Molecular Formula: C28H31ClN4O5
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.20
• IUPAC Name: [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
• SMILES: CC1CCC(C(=O)N(c2nn(-c3cccc(NC(=O)c4ccccc4Cl)c3)cc2OC(=O)O)C(C)C)CC1
• InChI: InChI=1S/C28H31ClN4O5/c1-17(2)33(27(35)19-13-11-18(3)12-14-19)25-24(38-28(36)37)16-32(31-25)21-8-6-7-20(15-21)30-26(34)22-9-4-5-10-23(22)29/h4-10,15-19H,11-14H2,1-3H3,(H,30,34)(H,36,37)
• InChIKey: TWPQAVHYJDDHMD-UHFFFAOYSA-N
• XLogP: 6.40
• 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	539.03
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (CID 69364280) is [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

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

The canonical SMILES for [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2nn(-c3cccc(NC(=O)c4ccccc4Cl)c3)cc2OC(=O)O)C(C)C)CC1.

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

The InChIKey is TWPQAVHYJDDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-17(2)33(27(35)19-13-11-18(3)12-14-19)25-24(38-28(36)37)16-32(31-25)21-8-6-7-20(15-21)30-26(34)22-9-4-5-10-23(22)29/h4-10,15-19H,11-14H2,1-3H3,(H,30,34)(H,36,37).

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

[1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 539.03 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69364280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).