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

C18H17FN4O3 — CID 137025779

IUPAC4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c(-c4cccc(F)c4)cnn23)CC1
InChIInChI=1S/C18H17FN4O3/c19-13-3-1-2-12(8-13)14-10-20-23-15(9-16(24)21-17(14)23)11-4-6-22(7-5-11)18(25)26/h1-3,8-11H,4-7H2,(H,21,24)(H,25,26)
InChIKeyABYRQWHKLZKRFK-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.69
Rot. Bonds2

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

4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137025779) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137025779
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c(-c4cccc(F)c4)cnn23)CC1
InChIInChI=1S/C18H17FN4O3/c19-13-3-1-2-12(8-13)14-10-20-23-15(9-16(24)21-17(14)23)11-4-6-22(7-5-11)18(25)26/h1-3,8-11H,4-7H2,(H,21,24)(H,25,26)
InChIKeyABYRQWHKLZKRFK-UHFFFAOYSA-N
XLogP2.69
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-[3-(cyclopropanecarbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026059
3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
CID 139333671
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-[5-oxo-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025692
tert-butyl 4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018216
4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026029
4-(2-oxo-10-pyridin-2-yl-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 141446586
4-(10-chloro-8-methyl-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136954064
4-(10-ethoxy-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylic acid
CID 136954027
3-(3-phenyl-1,2-oxazol-5-yl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251873

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137025779) is 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c(-c4cccc(F)c4)cnn23)CC1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is ABYRQWHKLZKRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-13-3-1-2-12(8-13)14-10-20-23-15(9-16(24)21-17(14)23)11-4-6-22(7-5-11)18(25)26/h1-3,8-11H,4-7H2,(H,21,24)(H,25,26).
What are the key properties of 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 356.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137025779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).