3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid

C30H31Cl2N3O3 — CID 142786781

About 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid

3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid (PubChem CID 142786781) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
• PubChem CID: 142786781
• Molecular Formula: C30H31Cl2N3O3
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.17
• IUPAC Name: 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
• SMILES: Cc1cc(CNCc2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc(C(=O)O)c1
• InChI: InChI=1S/C30H31Cl2N3O3/c1-18(2)25-16-34-35(29-26(31)6-5-7-27(29)32)28(25)17-38-24-9-8-22(20(4)12-24)15-33-14-21-10-19(3)11-23(13-21)30(36)37/h5-13,16,18,33H,14-15,17H2,1-4H3,(H,36,37)
• InChIKey: IJIROQSFMZOYIF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid?

The IUPAC name of 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid (CID 142786781) is 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid?

The canonical SMILES for 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid is Cc1cc(CNCc2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc(C(=O)O)c1.

What is the InChIKey of 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid?

The InChIKey is IJIROQSFMZOYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-18(2)25-16-34-35(29-26(31)6-5-7-27(29)32)28(25)17-38-24-9-8-22(20(4)12-24)15-33-14-21-10-19(3)11-23(13-21)30(36)37/h5-13,16,18,33H,14-15,17H2,1-4H3,(H,36,37).

What are the key properties of 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid?

3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid has a molecular weight of 552.50 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 142786781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).