3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate

C21H22N2O5S — CID 139413836

IUPAC3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(-n3cc(C=O)c(C)n3)cc2)cc1
InChIInChI=1S/C21H22N2O5S/c1-16-4-10-21(11-5-16)29(25,26)28-13-3-12-27-20-8-6-19(7-9-20)23-14-18(15-24)17(2)22-23/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyCQUSERIUOUAPRQ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.48
Rot. Bonds9

About 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate

3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate (PubChem CID 139413836) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate
PubChem CID139413836
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(-n3cc(C=O)c(C)n3)cc2)cc1
InChIInChI=1S/C21H22N2O5S/c1-16-4-10-21(11-5-16)29(25,26)28-13-3-12-27-20-8-6-19(7-9-20)23-14-18(15-24)17(2)22-23/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyCQUSERIUOUAPRQ-UHFFFAOYSA-N
XLogP3.48
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
CID 101412692
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
CID 162661788
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate (CID 139413836) is 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOc2ccc(-n3cc(C=O)c(C)n3)cc2)cc1.
What is the InChIKey of 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate?
The InChIKey is CQUSERIUOUAPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-16-4-10-21(11-5-16)29(25,26)28-13-3-12-27-20-8-6-19(7-9-20)23-14-18(15-24)17(2)22-23/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate?
3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate has a molecular weight of 414.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).