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

C29H29Cl2N3O3 — CID 67527896

IUPAC4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29Cl2N3O3/c1-18(2)24-16-33-34(28-25(30)5-4-6-26(28)31)27(24)17-37-23-12-11-22(19(3)13-23)15-32-14-20-7-9-21(10-8-20)29(35)36/h4-13,16,18,32H,14-15,17H2,1-3H3,(H,35,36)
InChIKeyUAODMYBUPSMGOP-UHFFFAOYSA-N
MW538.48 g/mol
LogP7.18
Rot. Bonds10

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

4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (PubChem CID 67527896) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
PubChem CID67527896
Molecular FormulaC29H29Cl2N3O3
Molecular Weight538.48 g/mol
Exact Mass537.16
IUPAC Name4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29Cl2N3O3/c1-18(2)24-16-33-34(28-25(30)5-4-6-26(28)31)27(24)17-37-23-12-11-22(19(3)13-23)15-32-14-20-7-9-21(10-8-20)29(35)36/h4-13,16,18,32H,14-15,17H2,1-3H3,(H,35,36)
InChIKeyUAODMYBUPSMGOP-UHFFFAOYSA-N
XLogP7.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (CID 67527896) is 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The InChIKey is UAODMYBUPSMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-18(2)24-16-33-34(28-25(30)5-4-6-26(28)31)27(24)17-37-23-12-11-22(19(3)13-23)15-32-14-20-7-9-21(10-8-20)29(35)36/h4-13,16,18,32H,14-15,17H2,1-3H3,(H,35,36).
What are the key properties of 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid has a molecular weight of 538.48 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67527896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).