3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C12H12FN3O4 — CID 59462406

IUPAC3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)O)nc2c(F)cnn12
InChIInChI=1S/C12H12FN3O4/c1-12(2,3)20-11(19)8-4-7(10(17)18)15-9-6(13)5-14-16(8)9/h4-5H,1-3H3,(H,17,18)
InChIKeyDRRUOOGMWSWPQY-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.52
Rot. Bonds2

About 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 59462406) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID59462406
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)O)nc2c(F)cnn12
InChIInChI=1S/C12H12FN3O4/c1-12(2,3)20-11(19)8-4-7(10(17)18)15-9-6(13)5-14-16(8)9/h4-5H,1-3H3,(H,17,18)
InChIKeyDRRUOOGMWSWPQY-UHFFFAOYSA-N
XLogP1.52
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-difluorophenyl)methanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methane
CID 161047604
methyl 3-amino-5-(1-hydroxyethenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 70317954
2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 158776304
methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 160635776
3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(3-methyl-1,2-benzothiazol-5-yl)methanamine;hydrochloride
CID 159925528
5-O-tert-butyl 7-O-ethyl tetrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;7-ethoxycarbonyltetrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 161075513
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
CID 53302301
3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine
CID 159960070
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 158528928
tert-butyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 79496302
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 59460650
3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
CID 159289475

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 59462406) is 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)c1cc(C(=O)O)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is DRRUOOGMWSWPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-12(2,3)20-11(19)8-4-7(10(17)18)15-9-6(13)5-14-16(8)9/h4-5H,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 281.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59462406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).