(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one

C22H22FN3O — CID 95198038

IUPAC(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1)c1ccccc1
InChIInChI=1S/C22H22FN3O/c1-2-20(17-6-4-3-5-7-17)22(27)25-14-18-12-24-26(21(18)15-25)13-16-8-10-19(23)11-9-16/h3-12,20H,2,13-15H2,1H3/t20-/m0/s1
InChIKeyWTHNAJYJQAOWKB-FQEVSTJZSA-N
MW363.44 g/mol
LogP4.11
Rot. Bonds5

About (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one

(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one (PubChem CID 95198038) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one
PubChem CID95198038
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1)c1ccccc1
InChIInChI=1S/C22H22FN3O/c1-2-20(17-6-4-3-5-7-17)22(27)25-14-18-12-24-26(21(18)15-25)13-16-8-10-19(23)11-9-16/h3-12,20H,2,13-15H2,1H3/t20-/m0/s1
InChIKeyWTHNAJYJQAOWKB-FQEVSTJZSA-N
XLogP4.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone
CID 56759466
(3-fluoro-2-methoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 56746814
1-[(4-fluorophenyl)methyl]-N-(1-propan-2-yltriazol-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 74249707
N-[3-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]phenyl]acetamide
CID 56738858
(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one
CID 99930935
(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one
CID 97354955
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-4-carboxylic acid
CID 56745510
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584684
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 95226511
5-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56703339
5-(5-chloropyrimidin-2-yl)-1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56706594

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one (CID 95198038) is (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1)c1ccccc1.
What is the InChIKey of (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one?
The InChIKey is WTHNAJYJQAOWKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-2-20(17-6-4-3-5-7-17)22(27)25-14-18-12-24-26(21(18)15-25)13-16-8-10-19(23)11-9-16/h3-12,20H,2,13-15H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one?
(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one has a molecular weight of 363.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 95198038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).