4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile

C21H21N5O — CID 90501403

IUPAC4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C21H21N5O/c1-21(2,3)26-19(24-10-4-5-11-24)17-13-25(14-18(17)23-26)20(27)16-8-6-15(12-22)7-9-16/h4-11H,13-14H2,1-3H3
InChIKeyGFLYKQOPIDTTHU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.46
Rot. Bonds2

About 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile

4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile (PubChem CID 90501403) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile
PubChem CID90501403
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(C#N)cc1)C2
InChIInChI=1S/C21H21N5O/c1-21(2,3)26-19(24-10-4-5-11-24)17-13-25(14-18(17)23-26)20(27)16-8-6-15(12-22)7-9-16/h4-11H,13-14H2,1-3H3
InChIKeyGFLYKQOPIDTTHU-UHFFFAOYSA-N
XLogP3.46
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.46
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)-(4-propan-2-yloxyphenyl)methanone
CID 90501289
(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-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
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)-(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-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
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
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
N-[4-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]acetamide
CID 90501873
4-(azepane-1-carbonyl)benzonitrile
CID 7964092

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile?
The IUPAC name of 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile (CID 90501403) is 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(C#N)cc1)C2.
What is the InChIKey of 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile?
The InChIKey is GFLYKQOPIDTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-21(2,3)26-19(24-10-4-5-11-24)17-13-25(14-18(17)23-26)20(27)16-8-6-15(12-22)7-9-16/h4-11H,13-14H2,1-3H3.
What are the key properties of 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile?
4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile is sourced from PubChem (CID 90501403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).