3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate

C31H34Cl2N2O4S — CID 141265740

IUPAC3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc1
InChIInChI=1S/C31H34Cl2N2O4S/c1-20(2)27-18-34-35(31-28(32)7-6-8-29(31)33)30(27)19-38-24-11-14-26(23(5)17-24)22(4)15-16-39-40(36,37)25-12-9-21(3)10-13-25/h6-14,17-18,20,22H,15-16,19H2,1-5H3
InChIKeyUYWBBBHNJHFBSQ-UHFFFAOYSA-N
MW601.60 g/mol
LogP8.40
Rot. Bonds11

About 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate

3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate (PubChem CID 141265740) has the molecular formula C31H34Cl2N2O4S and a molecular weight of 601.60 g/mol. Its IUPAC name is 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate
PubChem CID141265740
Molecular FormulaC31H34Cl2N2O4S
Molecular Weight601.60 g/mol
Exact Mass600.16
IUPAC Name3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc1
InChIInChI=1S/C31H34Cl2N2O4S/c1-20(2)27-18-34-35(31-28(32)7-6-8-29(31)33)30(27)19-38-24-11-14-26(23(5)17-24)22(4)15-16-39-40(36,37)25-12-9-21(3)10-13-25/h6-14,17-18,20,22H,15-16,19H2,1-5H3
InChIKeyUYWBBBHNJHFBSQ-UHFFFAOYSA-N
XLogP8.40
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
CID 67529062
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
CID 67527777
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
CID 67528330
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
CID 67529131
1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid
CID 67527852
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid
CID 67528315
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-5-methylbenzoic acid
CID 24780646
6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid
CID 67528696
3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
CID 142786781
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
CID 67527727
methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
CID 68889524
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate (CID 141265740) is 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc1.
What is the InChIKey of 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate?
The InChIKey is UYWBBBHNJHFBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O4S/c1-20(2)27-18-34-35(31-28(32)7-6-8-29(31)33)30(27)19-38-24-11-14-26(23(5)17-24)22(4)15-16-39-40(36,37)25-12-9-21(3)10-13-25/h6-14,17-18,20,22H,15-16,19H2,1-5H3.
What are the key properties of 3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate?
3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate has a molecular weight of 601.60 g/mol, XLogP of 8.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 141265740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).