4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C20H16F2N6O4 — CID 137026310

IUPAC4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccc(F)cc5F)no4)cnn23)CC1
InChIInChI=1S/C20H16F2N6O4/c21-11-1-2-12(14(22)7-11)17-25-19(32-26-17)13-9-23-28-15(8-16(29)24-18(13)28)10-3-5-27(6-4-10)20(30)31/h1-2,7-10H,3-6H2,(H,24,29)(H,30,31)
InChIKeyKGBGEDVJPYPBML-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.88
Rot. Bonds3

About 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137026310) has the molecular formula C20H16F2N6O4 and a molecular weight of 442.38 g/mol. Its IUPAC name is 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137026310
Molecular FormulaC20H16F2N6O4
Molecular Weight442.38 g/mol
Exact Mass442.12
IUPAC Name4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccc(F)cc5F)no4)cnn23)CC1
InChIInChI=1S/C20H16F2N6O4/c21-11-1-2-12(14(22)7-11)17-25-19(32-26-17)13-9-23-28-15(8-16(29)24-18(13)28)10-3-5-27(6-4-10)20(30)31/h1-2,7-10H,3-6H2,(H,24,29)(H,30,31)
InChIKeyKGBGEDVJPYPBML-UHFFFAOYSA-N
XLogP2.88
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[3-(3-chloro-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026343
tert-butyl 4-[3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026141
3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137026096
4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137025779
4-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026058
tert-butyl 4-[3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025923
3-[3-(3-chloro-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018545
3-[3-[2,4-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137026282
tert-butyl 4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026124
7-piperidin-4-yl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251764
methyl 4-[5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 137018511
4-[3-(cyclopropanecarbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026059

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137026310) is 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccc(F)cc5F)no4)cnn23)CC1.
What is the InChIKey of 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is KGBGEDVJPYPBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O4/c21-11-1-2-12(14(22)7-11)17-25-19(32-26-17)13-9-23-28-15(8-16(29)24-18(13)28)10-3-5-27(6-4-10)20(30)31/h1-2,7-10H,3-6H2,(H,24,29)(H,30,31).
What are the key properties of 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 442.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137026310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).