2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C27H30N4O4S — CID 24824208

IUPAC2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(N3CCN(Cc4cc5ccccn5n4)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O4S/c1-22-5-11-27(12-6-22)36(32,33)35-19-18-34-26-9-7-24(8-10-26)30-16-14-29(15-17-30)21-23-20-25-4-2-3-13-31(25)28-23/h2-13,20H,14-19,21H2,1H3
InChIKeyWTERXMLGLJFTJG-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.75
Rot. Bonds9

About 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 24824208) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID24824208
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(N3CCN(Cc4cc5ccccn5n4)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O4S/c1-22-5-11-27(12-6-22)36(32,33)35-19-18-34-26-9-7-24(8-10-26)30-16-14-29(15-17-30)21-23-20-25-4-2-3-13-31(25)28-23/h2-13,20H,14-19,21H2,1H3
InChIKeyWTERXMLGLJFTJG-UHFFFAOYSA-N
XLogP3.75
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-[[4-[4-(2-fluoroethoxy)phenyl]piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 24824063
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571604
2-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571656
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[[4-(2-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571649
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571641
1-(4-methoxyphenyl)-4-[[2-(4-methylphenyl)sulfonyl-3-pyridinyl]methyl]piperazine
CID 71700723
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 168655219
2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571624
1-(4-methoxyphenyl)-4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl]piperazine
CID 3829632
(3-methoxyphenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 24824208) is 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(N3CCN(Cc4cc5ccccn5n4)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is WTERXMLGLJFTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-22-5-11-27(12-6-22)36(32,33)35-19-18-34-26-9-7-24(8-10-26)30-16-14-29(15-17-30)21-23-20-25-4-2-3-13-31(25)28-23/h2-13,20H,14-19,21H2,1H3.
What are the key properties of 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 506.63 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 24824208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).