2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate

C29H34N4O4S — CID 122580794

IUPAC2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(CCOS(=O)(=O)c3ccc(C)cc3)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C29H34N4O4S/c1-6-32(7-2)27(34)19-26-28(31-33-22(5)18-21(4)30-29(26)33)24-12-10-23(11-13-24)16-17-37-38(35,36)25-14-8-20(3)9-15-25/h8-15,18H,6-7,16-17,19H2,1-5H3
InChIKeyAMRMJOMTPOGDTH-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.68
Rot. Bonds10

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

2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate (PubChem CID 122580794) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
PubChem CID122580794
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(CCOS(=O)(=O)c3ccc(C)cc3)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C29H34N4O4S/c1-6-32(7-2)27(34)19-26-28(31-33-22(5)18-21(4)30-29(26)33)24-12-10-23(11-13-24)16-17-37-38(35,36)25-14-8-20(3)9-15-25/h8-15,18H,6-7,16-17,19H2,1-5H3
InChIKeyAMRMJOMTPOGDTH-UHFFFAOYSA-N
XLogP4.68
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 134158905
2-[5,7-dimethyl-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 177056290
2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 71181881
2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-(4-methylphenyl)acetamide
CID 171618999
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
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-[2-[4-(2-fluoroethoxy)phenyl]-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 122591429
2-[2-(4-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-phenylacetamide
CID 171619043
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 141189662
N-benzyl-2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 171619030
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate (CID 122580794) is 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate is CCN(CC)C(=O)Cc1c(-c2ccc(CCOS(=O)(=O)c3ccc(C)cc3)cc2)nn2c(C)cc(C)nc12.
What is the InChIKey of 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is AMRMJOMTPOGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-6-32(7-2)27(34)19-26-28(31-33-22(5)18-21(4)30-29(26)33)24-12-10-23(11-13-24)16-17-37-38(35,36)25-14-8-20(3)9-15-25/h8-15,18H,6-7,16-17,19H2,1-5H3.
What are the key properties of 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate?
2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 534.68 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).