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

C21H20FN3O3 — CID 56741941

IUPAC(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)c(OC)c1
InChIInChI=1S/C21H20FN3O3/c1-27-17-7-8-18(20(9-17)28-2)21(26)24-12-15-10-23-25(19(15)13-24)11-14-3-5-16(22)6-4-14/h3-10H,11-13H2,1-2H3
InChIKeyKAZZNLFOPJQUGT-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.24
Rot. Bonds5

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

(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 56741941) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID56741941
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)c(OC)c1
InChIInChI=1S/C21H20FN3O3/c1-27-17-7-8-18(20(9-17)28-2)21(26)24-12-15-10-23-25(19(15)13-24)11-14-3-5-16(22)6-4-14/h3-10H,11-13H2,1-2H3
InChIKeyKAZZNLFOPJQUGT-UHFFFAOYSA-N
XLogP3.24
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 56741941) is (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is COc1ccc(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is KAZZNLFOPJQUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-27-17-7-8-18(20(9-17)28-2)21(26)24-12-15-10-23-25(19(15)13-24)11-14-3-5-16(22)6-4-14/h3-10H,11-13H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 381.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 56741941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).