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

C20H16ClN3O3 — CID 135632410

IUPAC4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)c2cnn(Cc3ccc(Cl)cc3)c2N1
InChIInChI=1S/C20H16ClN3O3/c21-15-7-1-12(2-8-15)11-24-19-17(10-22-24)16(9-18(25)23-19)13-3-5-14(6-4-13)20(26)27/h1-8,10,16H,9,11H2,(H,23,25)(H,26,27)
InChIKeyCIABPRRVFKFZPF-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.76
Rot. Bonds4

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

4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135632410) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135632410
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)c2cnn(Cc3ccc(Cl)cc3)c2N1
InChIInChI=1S/C20H16ClN3O3/c21-15-7-1-12(2-8-15)11-24-19-17(10-22-24)16(9-18(25)23-19)13-3-5-14(6-4-13)20(26)27/h1-8,10,16H,9,11H2,(H,23,25)(H,26,27)
InChIKeyCIABPRRVFKFZPF-UHFFFAOYSA-N
XLogP3.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135634206
1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655913
(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713773
2-(1-benzyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 170502552
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135894036
(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135932968
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899758
(4S)-1-tert-butyl-4-(4-ethylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826055
(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136698029
(4R)-1-(furan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899610
(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667213

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 135632410) is 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is O=C1CC(c2ccc(C(=O)O)cc2)c2cnn(Cc3ccc(Cl)cc3)c2N1.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is CIABPRRVFKFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-15-7-1-12(2-8-15)11-24-19-17(10-22-24)16(9-18(25)23-19)13-3-5-14(6-4-13)20(26)27/h1-8,10,16H,9,11H2,(H,23,25)(H,26,27).
What are the key properties of 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 381.82 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135632410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).