2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C32H40N4O5S — CID 134158905

IUPAC2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCc1cc(C)nc2c(CC(=O)N(CC)CC)c(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)nn12
InChIInChI=1S/C32H40N4O5S/c1-6-9-10-26-21-24(5)33-32-29(22-30(37)35(7-2)8-3)31(34-36(26)32)25-13-15-27(16-14-25)40-19-20-41-42(38,39)28-17-11-23(4)12-18-28/h11-18,21H,6-10,19-20,22H2,1-5H3
InChIKeyWRGALHRNUKXRDD-UHFFFAOYSA-N
MW592.76 g/mol
LogP5.55
Rot. Bonds14

About 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 134158905) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID134158905
Molecular FormulaC32H40N4O5S
Molecular Weight592.76 g/mol
Exact Mass592.27
IUPAC Name2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCc1cc(C)nc2c(CC(=O)N(CC)CC)c(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)nn12
InChIInChI=1S/C32H40N4O5S/c1-6-9-10-26-21-24(5)33-32-29(22-30(37)35(7-2)8-3)31(34-36(26)32)25-13-15-27(16-14-25)40-19-20-41-42(38,39)28-17-11-23(4)12-18-28/h11-18,21H,6-10,19-20,22H2,1-5H3
InChIKeyWRGALHRNUKXRDD-UHFFFAOYSA-N
XLogP5.55
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
CID 122580794
N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 118753079
N,N-diethyl-2-[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(4-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 122591192
2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 71181881
N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 122591429
2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 58299421
2-[6,8-dimethyl-2-(4-propoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 58151978
N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-5,7-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 71625549
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-(4-methylphenyl)acetamide
CID 171618999
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
N,N-diethyl-2-[2-(4-methoxyphenyl)-5,7-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 71717048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 134158905) is 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate is CCCCc1cc(C)nc2c(CC(=O)N(CC)CC)c(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)nn12.
What is the InChIKey of 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is WRGALHRNUKXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-6-9-10-26-21-24(5)33-32-29(22-30(37)35(7-2)8-3)31(34-36(26)32)25-13-15-27(16-14-25)40-19-20-41-42(38,39)28-17-11-23(4)12-18-28/h11-18,21H,6-10,19-20,22H2,1-5H3.
What are the key properties of 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 592.76 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134158905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).