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

C22H26N4O3 — CID 90501294

IUPAC(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)c1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)26-20(24-8-6-7-9-24)18-13-25(14-19(18)23-26)21(27)15-10-16(28-4)12-17(11-15)29-5/h6-12H,13-14H2,1-5H3
InChIKeyJHBUENYUFOBQLC-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.60
Rot. Bonds4

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

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone (PubChem CID 90501294) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
PubChem CID90501294
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)c1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)26-20(24-8-6-7-9-24)18-13-25(14-19(18)23-26)21(27)15-10-16(28-4)12-17(11-15)29-5/h6-12H,13-14H2,1-5H3
InChIKeyJHBUENYUFOBQLC-UHFFFAOYSA-N
XLogP3.60
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(4-propan-2-yloxyphenyl)methanone
CID 90501289
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)-[3-(dimethylamino)phenyl]methanone
CID 90501402
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
CID 90501278
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 90501234
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(9H-xanthen-9-yl)methanone
CID 90501373
(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
(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501448
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
1-tert-butyl-4-(3,5-dimethoxybenzoyl)piperazin-2-one
CID 110867143
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 55796103
2-(3-methoxyphenyl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501610

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)-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone (CID 90501294) is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(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)-(3,5-dimethoxyphenyl)methanone?
The InChIKey is JHBUENYUFOBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)26-20(24-8-6-7-9-24)18-13-25(14-19(18)23-26)21(27)15-10-16(28-4)12-17(11-15)29-5/h6-12H,13-14H2,1-5H3.
What are the key properties of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone?
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone has a molecular weight of 394.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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)-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 90501294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).