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

C18H15N3O3S — CID 135634206

IUPAC4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)c2cnn(Cc3cccs3)c2N1
InChIInChI=1S/C18H15N3O3S/c22-16-8-14(11-3-5-12(6-4-11)18(23)24)15-9-19-21(17(15)20-16)10-13-2-1-7-25-13/h1-7,9,14H,8,10H2,(H,20,22)(H,23,24)
InChIKeyCEEUDBKZJOPABY-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.17
Rot. Bonds4

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

4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135634206) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135634206
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)c2cnn(Cc3cccs3)c2N1
InChIInChI=1S/C18H15N3O3S/c22-16-8-14(11-3-5-12(6-4-11)18(23)24)15-9-19-21(17(15)20-16)10-13-2-1-7-25-13/h1-7,9,14H,8,10H2,(H,20,22)(H,23,24)
InChIKeyCEEUDBKZJOPABY-UHFFFAOYSA-N
XLogP3.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899758
(4S)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899655
4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135632410
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
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
4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634528
(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899558
(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899580
(4S)-4-(1-propylimidazol-2-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713714
(4R)-1-(furan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899610
1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655913

Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 135634206) is 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is O=C1CC(c2ccc(C(=O)O)cc2)c2cnn(Cc3cccs3)c2N1.
What is the InChIKey of 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is CEEUDBKZJOPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-16-8-14(11-3-5-12(6-4-11)18(23)24)15-9-19-21(17(15)20-16)10-13-2-1-7-25-13/h1-7,9,14H,8,10H2,(H,20,22)(H,23,24).
What are the key properties of 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 353.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135634206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).