[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone

C22H22FN3O2 — CID 56759466

IUPAC[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)cc1
InChIInChI=1S/C22H22FN3O2/c1-15(2)28-20-9-5-17(6-10-20)22(27)25-13-18-11-24-26(21(18)14-25)12-16-3-7-19(23)8-4-16/h3-11,15H,12-14H2,1-2H3
InChIKeyOIYGXXHBWKAFQT-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.01
Rot. Bonds5

About [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone

[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 56759466) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID56759466
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)cc1
InChIInChI=1S/C22H22FN3O2/c1-15(2)28-20-9-5-17(6-10-20)22(27)25-13-18-11-24-26(21(18)14-25)12-16-3-7-19(23)8-4-16/h3-11,15H,12-14H2,1-2H3
InChIKeyOIYGXXHBWKAFQT-UHFFFAOYSA-N
XLogP4.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]phenyl]acetamide
CID 56738858
(3-fluoro-2-methoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 56746814
(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one
CID 95198038
1-[(4-fluorophenyl)methyl]-N-(1-propan-2-yltriazol-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 74249707
4-(4-propan-2-yloxybenzoyl)piperazine-2,6-dione
CID 66085905
1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylic acid
CID 175377648
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2664177
3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123793864
5-(5-chloropyrimidin-2-yl)-1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56706594
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
4-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 56705580
[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 139027232

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone (CID 56759466) is [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is OIYGXXHBWKAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15(2)28-20-9-5-17(6-10-20)22(27)25-13-18-11-24-26(21(18)14-25)12-16-3-7-19(23)8-4-16/h3-11,15H,12-14H2,1-2H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone?
[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 379.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 56759466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).