2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid

C22H17FN4O2 — CID 56745510

IUPAC2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc2ccccc12
InChIInChI=1S/C22H17FN4O2/c23-16-7-5-14(6-8-16)11-27-20-13-26(12-15(20)10-24-27)21-9-18(22(28)29)17-3-1-2-4-19(17)25-21/h1-10H,11-13H2,(H,28,29)
InChIKeySWPFFSJOOMANDP-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.84
Rot. Bonds4

About 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid

2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid (PubChem CID 56745510) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid
PubChem CID56745510
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc2ccccc12
InChIInChI=1S/C22H17FN4O2/c23-16-7-5-14(6-8-16)11-27-20-13-26(12-15(20)10-24-27)21-9-18(22(28)29)17-3-1-2-4-19(17)25-21/h1-10H,11-13H2,(H,28,29)
InChIKeySWPFFSJOOMANDP-UHFFFAOYSA-N
XLogP3.84
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloropyrimidin-2-yl)-1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56706594
(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one
CID 95198038
5-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56703339
4-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 56705580
(3-fluoro-2-methoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 56746814
N-[3-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]phenyl]acetamide
CID 56738858
5-cyclopropyl-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63275359
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-4-carboxamide
CID 117090539
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 81108049
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(1H-indol-2-yl)methanone
CID 155092510

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid (CID 56745510) is 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid is O=C(O)c1cc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc2ccccc12.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid?
The InChIKey is SWPFFSJOOMANDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-16-7-5-14(6-8-16)11-27-20-13-26(12-15(20)10-24-27)21-9-18(22(28)29)17-3-1-2-4-19(17)25-21/h1-10H,11-13H2,(H,28,29).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid?
2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 56745510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).