(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone

C22H27N5O — CID 90501402

IUPAC(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)c1
InChIInChI=1S/C22H27N5O/c1-22(2,3)27-20(25-11-6-7-12-25)18-14-26(15-19(18)23-27)21(28)16-9-8-10-17(13-16)24(4)5/h6-13H,14-15H2,1-5H3
InChIKeyBEJWJYFPAFXMMD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.65
Rot. Bonds3

About (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone (PubChem CID 90501402) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
PubChem CID90501402
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)c1
InChIInChI=1S/C22H27N5O/c1-22(2,3)27-20(25-11-6-7-12-25)18-14-26(15-19(18)23-27)21(28)16-9-8-10-17(13-16)24(4)5/h6-13H,14-15H2,1-5H3
InChIKeyBEJWJYFPAFXMMD-UHFFFAOYSA-N
XLogP3.65
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
CID 90501294
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
CID 90501278
4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile
CID 90501403
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-iodophenyl)methanone
CID 90501308
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(4-propan-2-yloxyphenyl)methanone
CID 90501289
(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 90501222
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 90501276
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
CID 90501373
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
4-[3-(dimethylamino)benzoyl]piperazine-2,6-dione
CID 66085493
1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807298
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110741465

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone (CID 90501402) is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)c1.
What is the InChIKey of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone?
The InChIKey is BEJWJYFPAFXMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-22(2,3)27-20(25-11-6-7-12-25)18-14-26(15-19(18)23-27)21(28)16-9-8-10-17(13-16)24(4)5/h6-13H,14-15H2,1-5H3.
What are the key properties of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone?
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone has a molecular weight of 377.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 90501402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).