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

C30H31Cl2N3O3 — CID 23624288

IUPAC3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc(C(=O)O)c1
InChIInChI=1S/C30H31Cl2N3O3/c1-18(2)24-15-33-35(29-25(31)7-6-8-26(29)32)28(24)17-38-23-9-10-27(20(4)13-23)34(5)16-21-11-19(3)12-22(14-21)30(36)37/h6-15,18H,16-17H2,1-5H3,(H,36,37)
InChIKeyQYBBADGECQOJHZ-UHFFFAOYSA-N
MW552.50 g/mol
LogP7.83
Rot. Bonds9

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

3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid (PubChem CID 23624288) 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]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid
PubChem CID23624288
Molecular FormulaC30H31Cl2N3O3
Molecular Weight552.50 g/mol
Exact Mass551.17
IUPAC Name3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc(C(=O)O)c1
InChIInChI=1S/C30H31Cl2N3O3/c1-18(2)24-15-33-35(29-25(31)7-6-8-26(29)32)28(24)17-38-23-9-10-27(20(4)13-23)34(5)16-21-11-19(3)12-22(14-21)30(36)37/h6-15,18H,16-17H2,1-5H3,(H,36,37)
InChIKeyQYBBADGECQOJHZ-UHFFFAOYSA-N
XLogP7.83
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid?
The IUPAC name of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid (CID 23624288) is 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid is Cc1cc(CN(C)c2ccc(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]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid?
The InChIKey is QYBBADGECQOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-18(2)24-15-33-35(29-25(31)7-6-8-26(29)32)28(24)17-38-23-9-10-27(20(4)13-23)34(5)16-21-11-19(3)12-22(14-21)30(36)37/h6-15,18H,16-17H2,1-5H3,(H,36,37).
What are the key properties of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid?
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid has a molecular weight of 552.50 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 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]-N,2-dimethylanilino]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 23624288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).