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

C21H24N4O — CID 90501278

IUPAC(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1
InChIInChI=1S/C21H24N4O/c1-15-9-5-6-10-16(15)20(26)24-13-17-18(14-24)22-25(21(2,3)4)19(17)23-11-7-8-12-23/h5-12H,13-14H2,1-4H3
InChIKeyCAXJEQKSXYPMAU-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.89
Rot. Bonds2

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

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone (PubChem CID 90501278) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
PubChem CID90501278
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1
InChIInChI=1S/C21H24N4O/c1-15-9-5-6-10-16(15)20(26)24-13-17-18(14-24)22-25(21(2,3)4)19(17)23-11-7-8-12-23/h5-12H,13-14H2,1-4H3
InChIKeyCAXJEQKSXYPMAU-UHFFFAOYSA-N
XLogP3.89
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-iodophenyl)methanone
CID 90501308
(2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
CID 90501305
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
CID 90501294
3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one
CID 90501225
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(4-propan-2-yloxyphenyl)methanone
CID 90501289
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
CID 90501402
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
(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-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
[2-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501447
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

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)-(2-methylphenyl)methanone?
The IUPAC name of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone (CID 90501278) is (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1.
What is the InChIKey of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone?
The InChIKey is CAXJEQKSXYPMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-9-5-6-10-16(15)20(26)24-13-17-18(14-24)22-25(21(2,3)4)19(17)23-11-7-8-12-23/h5-12H,13-14H2,1-4H3.
What are the key properties of (2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone?
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-methylphenyl)methanone has a molecular weight of 348.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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)-(2-methylphenyl)methanone is sourced from PubChem (CID 90501278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).