[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

C20H23F2N5O3 — CID 145316192

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
SMILESCN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc5c(c4)OC(F)(F)O5)CC3C2)c1
InChIInChI=1S/C20H23F2N5O3/c1-24(2)16-6-23-27(12-16)19(28)26-10-14-8-25(9-15(14)11-26)7-13-3-4-17-18(5-13)30-20(21,22)29-17/h3-6,12,14-15H,7-11H2,1-2H3
InChIKeyFIBBZKLHYMYACU-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.30
Rot. Bonds3

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (PubChem CID 145316192) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
PubChem CID145316192
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
SMILESCN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc5c(c4)OC(F)(F)O5)CC3C2)c1
InChIInChI=1S/C20H23F2N5O3/c1-24(2)16-6-23-27(12-16)19(28)26-10-14-8-25(9-15(14)11-26)7-13-3-4-17-18(5-13)30-20(21,22)29-17/h3-6,12,14-15H,7-11H2,1-2H3
InChIKeyFIBBZKLHYMYACU-UHFFFAOYSA-N
XLogP2.30
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375830
[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315914
[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145315974
N-methyl-N-[1-[2-[(3-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375571
acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145316084
[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
N-methyl-1-[2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
CID 149217353
N-[1-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide;N-[1-[2-[(3,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315961
N-[1-[2-[(2,3-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375660
(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671550
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (CID 145316192) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is CN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc5c(c4)OC(F)(F)O5)CC3C2)c1.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
The InChIKey is FIBBZKLHYMYACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-24(2)16-6-23-27(12-16)19(28)26-10-14-8-25(9-15(14)11-26)7-13-3-4-17-18(5-13)30-20(21,22)29-17/h3-6,12,14-15H,7-11H2,1-2H3.
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone has a molecular weight of 419.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145316192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).