4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

C25H21N5O3 — CID 135654267

IUPAC4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CC3c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H21N5O3/c1-14-12-15(2)27-25(26-14)30-23-21(22(29-30)17-6-4-3-5-7-17)19(13-20(31)28-23)16-8-10-18(11-9-16)24(32)33/h3-12,19H,13H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyQDIKOTSZCQDTMB-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.12
Rot. Bonds4

About 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135654267) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135654267
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CC3c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H21N5O3/c1-14-12-15(2)27-25(26-14)30-23-21(22(29-30)17-6-4-3-5-7-17)19(13-20(31)28-23)16-8-10-18(11-9-16)24(32)33/h3-12,19H,13H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyQDIKOTSZCQDTMB-UHFFFAOYSA-N
XLogP4.12
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 135654267) is 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1cc(C)nc(-n2nc(-c3ccccc3)c3c2NC(=O)CC3c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is QDIKOTSZCQDTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-14-12-15(2)27-25(26-14)30-23-21(22(29-30)17-6-4-3-5-7-17)19(13-20(31)28-23)16-8-10-18(11-9-16)24(32)33/h3-12,19H,13H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 439.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135654267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).