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

C30H31Cl2N3O3 — CID 142786781

IUPAC3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
SMILESCc1cc(CNCc2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc(C(=O)O)c1
InChIInChI=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)
InChIKeyIJIROQSFMZOYIF-UHFFFAOYSA-N
MW552.50 g/mol
LogP7.49
Rot. Bonds10

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 Name3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
PubChem CID142786781
Molecular FormulaC30H31Cl2N3O3
Molecular Weight552.50 g/mol
Exact Mass551.17
IUPAC Name3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
SMILESCc1cc(CNCc2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc(C(=O)O)c1
InChIInChI=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)
InChIKeyIJIROQSFMZOYIF-UHFFFAOYSA-N
XLogP7.49
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).