2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid

C28H29Cl2N5O5 — CID 138623667

About 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid

2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid (PubChem CID 138623667) has the molecular formula C28H29Cl2N5O5 and a molecular weight of 586.48 g/mol. Its IUPAC name is 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 138623667
• Molecular Formula: C28H29Cl2N5O5
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.15
• IUPAC Name: 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid
• SMILES: COc1cc2c(cc1-c1cnn(CC(=O)O)c1)C1C(CO2)C(C(=O)N(C)C(C)(C)C)=NN1c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H29Cl2N5O5/c1-28(2,3)33(4)27(38)25-21-14-40-23-10-22(39-5)19(15-11-31-34(12-15)13-24(36)37)9-20(23)26(21)35(32-25)18-7-16(29)6-17(30)8-18/h6-12,21,26H,13-14H2,1-5H3,(H,36,37)
• InChIKey: DCLCQORBLQTAOP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid (CID 138623667) is 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid is COc1cc2c(cc1-c1cnn(CC(=O)O)c1)C1C(CO2)C(C(=O)N(C)C(C)(C)C)=NN1c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The InChIKey is DCLCQORBLQTAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O5/c1-28(2,3)33(4)27(38)25-21-14-40-23-10-22(39-5)19(15-11-31-34(12-15)13-24(36)37)9-20(23)26(21)35(32-25)18-7-16(29)6-17(30)8-18/h6-12,21,26H,13-14H2,1-5H3,(H,36,37).

What are the key properties of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid has a molecular weight of 586.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4,9b-dihydro-3aH-chromeno[4,3-c]pyrazol-8-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 138623667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).