2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid

C19H17N3O4S — CID 136899681

IUPAC2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccs1
InChIInChI=1S/C19H17N3O4S/c23-17-8-14(13-5-1-2-6-16(13)26-11-18(24)25)15-9-20-22(19(15)21-17)10-12-4-3-7-27-12/h1-7,9,14H,8,10-11H2,(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyBOEDOXXIKJYALZ-AWEZNQCLSA-N
MW383.43 g/mol
LogP2.93
Rot. Bonds6

About 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid

2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 136899681) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
PubChem CID136899681
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccs1
InChIInChI=1S/C19H17N3O4S/c23-17-8-14(13-5-1-2-6-16(13)26-11-18(24)25)15-9-20-22(19(15)21-17)10-12-4-3-7-27-12/h1-7,9,14H,8,10-11H2,(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyBOEDOXXIKJYALZ-AWEZNQCLSA-N
XLogP2.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4S)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899682
(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135634206
(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899558
(4S)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899655
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899758
4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634528
(4S)-4-(1-propylimidazol-2-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713714
(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899580
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655914
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136854148
(4S)-4-(2-methoxyphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833065

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid (CID 136899681) is 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2Cc1cccs1.
What is the InChIKey of 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is BOEDOXXIKJYALZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-17-8-14(13-5-1-2-6-16(13)26-11-18(24)25)15-9-20-22(19(15)21-17)10-12-4-3-7-27-12/h1-7,9,14H,8,10-11H2,(H,21,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid?
2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 383.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 136899681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).