2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid

C23H26ClN3O5 — CID 167036089

IUPAC2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cn2cc3nccc(C(=O)O)c3n2)OC2CCCC2)c(Cl)cc1C
InChIInChI=1S/C23H26ClN3O5/c1-13-9-17(24)16(10-19(13)31-2)22(28)20(32-14-5-3-4-6-14)12-27-11-18-21(26-27)15(23(29)30)7-8-25-18/h7-11,14,20,22,28H,3-6,12H2,1-2H3,(H,29,30)/t20-,22+/m0/s1
InChIKeyQSZWURGPLSFYMJ-RBBKRZOGSA-N
MW459.93 g/mol
LogP4.16
Rot. Bonds8

About 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid

2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid (PubChem CID 167036089) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
PubChem CID167036089
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
SMILESCOc1cc([C@@H](O)[C@H](Cn2cc3nccc(C(=O)O)c3n2)OC2CCCC2)c(Cl)cc1C
InChIInChI=1S/C23H26ClN3O5/c1-13-9-17(24)16(10-19(13)31-2)22(28)20(32-14-5-3-4-6-14)12-27-11-18-21(26-27)15(23(29)30)7-8-25-18/h7-11,14,20,22,28H,3-6,12H2,1-2H3,(H,29,30)/t20-,22+/m0/s1
InChIKeyQSZWURGPLSFYMJ-RBBKRZOGSA-N
XLogP4.16
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid (CID 167036089) is 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid is COc1cc([C@@H](O)[C@H](Cn2cc3nccc(C(=O)O)c3n2)OC2CCCC2)c(Cl)cc1C.
What is the InChIKey of 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
The InChIKey is QSZWURGPLSFYMJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-13-9-17(24)16(10-19(13)31-2)22(28)20(32-14-5-3-4-6-14)12-27-11-18-21(26-27)15(23(29)30)7-8-25-18/h7-11,14,20,22,28H,3-6,12H2,1-2H3,(H,29,30)/t20-,22+/m0/s1.
What are the key properties of 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid has a molecular weight of 459.93 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(2-chloro-5-methoxy-4-methylphenyl)-2-cyclopentyloxy-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 167036089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).