3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid

C22H25FN4O5 — CID 156903114

IUPAC3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCn2ncc(N3CC(c4c(F)cccc4C(=O)O)CC3=O)c2C1
InChIInChI=1S/C22H25FN4O5/c1-22(2,3)32-21(31)25-7-8-27-17(12-25)16(10-24-27)26-11-13(9-18(26)28)19-14(20(29)30)5-4-6-15(19)23/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,29,30)
InChIKeyDLSHAOGQIITRAX-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.99
Rot. Bonds3

About 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid

3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid (PubChem CID 156903114) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid
PubChem CID156903114
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCn2ncc(N3CC(c4c(F)cccc4C(=O)O)CC3=O)c2C1
InChIInChI=1S/C22H25FN4O5/c1-22(2,3)32-21(31)25-7-8-27-17(12-25)16(10-24-27)26-11-13(9-18(26)28)19-14(20(29)30)5-4-6-15(19)23/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,29,30)
InChIKeyDLSHAOGQIITRAX-UHFFFAOYSA-N
XLogP2.99
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 152614592
[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
CID 163323414
tert-butyl 3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420021
tert-butyl 3-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484167
tert-butyl (6S)-3-[4-(3-methoxycarbonylphenyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134179010
tert-butyl 3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169193876
2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid
CID 156903119
tert-butyl 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;6,6-difluoro-3-azabicyclo[3.1.0]hexane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;hydrochloride
CID 167678210
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419990
tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 131749255
tert-butyl 3-(2-aminopyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 154867794

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid (CID 156903114) is 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid is CC(C)(C)OC(=O)N1CCn2ncc(N3CC(c4c(F)cccc4C(=O)O)CC3=O)c2C1.
What is the InChIKey of 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid?
The InChIKey is DLSHAOGQIITRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-22(2,3)32-21(31)25-7-8-27-17(12-25)16(10-24-27)26-11-13(9-18(26)28)19-14(20(29)30)5-4-6-15(19)23/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,29,30).
What are the key properties of 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid?
3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid has a molecular weight of 444.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 156903114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).