3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid

C18H18FN3O3 — CID 20854873

IUPAC3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid
SMILESCc1nn(-c2cccc(F)c2)c2c1c(C)c(CCC(=O)O)c(=O)n2C
InChIInChI=1S/C18H18FN3O3/c1-10-14(7-8-15(23)24)18(25)21(3)17-16(10)11(2)20-22(17)13-6-4-5-12(19)9-13/h4-6,9H,7-8H2,1-3H3,(H,23,24)
InChIKeyBAIZZLLPEJFHSX-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.50
Rot. Bonds4

About 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid

3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid (PubChem CID 20854873) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid
PubChem CID20854873
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid
SMILESCc1nn(-c2cccc(F)c2)c2c1c(C)c(CCC(=O)O)c(=O)n2C
InChIInChI=1S/C18H18FN3O3/c1-10-14(7-8-15(23)24)18(25)21(3)17-16(10)11(2)20-22(17)13-6-4-5-12(19)9-13/h4-6,9H,7-8H2,1-3H3,(H,23,24)
InChIKeyBAIZZLLPEJFHSX-UHFFFAOYSA-N
XLogP2.50
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961608
N-[(2-ethoxyphenyl)methyl]-3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961620
N-[(4-ethoxyphenyl)methyl]-3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961623
3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 20961625
3,4,7-trimethyl-1-(4-methylphenyl)-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[5,4-b]pyridin-6-one
CID 20961446
N-(1,3-benzodioxol-5-yl)-3-[7-ethyl-1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961396
N-(3,4,5-trimethoxyphenyl)-3-(3,4,7-trimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 20961514
N-(2,4-dimethoxyphenyl)-3-[7-ethyl-1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961379
N-cyclopentyl-3-[3,4,7-trimethyl-1-(4-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961435
N-(3,4-difluorophenyl)-3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 20961278
N-benzyl-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961356
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid (CID 20854873) is 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid is Cc1nn(-c2cccc(F)c2)c2c1c(C)c(CCC(=O)O)c(=O)n2C.
What is the InChIKey of 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid?
The InChIKey is BAIZZLLPEJFHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-10-14(7-8-15(23)24)18(25)21(3)17-16(10)11(2)20-22(17)13-6-4-5-12(19)9-13/h4-6,9H,7-8H2,1-3H3,(H,23,24).
What are the key properties of 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid?
3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid has a molecular weight of 343.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 20854873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).