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

C20H21BrN4O — CID 90501305

IUPAC(2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccccc1Br)C2
InChIInChI=1S/C20H21BrN4O/c1-20(2,3)25-18(23-10-6-7-11-23)15-12-24(13-17(15)22-25)19(26)14-8-4-5-9-16(14)21/h4-11H,12-13H2,1-3H3
InChIKeyCGNVLYNNMPGVDB-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.35
Rot. Bonds2

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

(2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (PubChem CID 90501305) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
PubChem CID90501305
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name(2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccccc1Br)C2
InChIInChI=1S/C20H21BrN4O/c1-20(2,3)25-18(23-10-6-7-11-23)15-12-24(13-17(15)22-25)19(26)14-8-4-5-9-16(14)21/h4-11H,12-13H2,1-3H3
InChIKeyCGNVLYNNMPGVDB-UHFFFAOYSA-N
XLogP4.35
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.35
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-methylphenyl)methanone
CID 90501278
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(2-iodophenyl)methanone
CID 90501308
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)-(3,5-dimethoxyphenyl)methanone
CID 90501294
(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
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
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
(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-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-[5-(2-methoxyphenyl)pyrazolidin-3-yl]methanone
CID 133108594
(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501448

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The IUPAC name of (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (CID 90501305) is (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccccc1Br)C2.
What is the InChIKey of (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The InChIKey is CGNVLYNNMPGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-20(2,3)25-18(23-10-6-7-11-23)15-12-24(13-17(15)22-25)19(26)14-8-4-5-9-16(14)21/h4-11H,12-13H2,1-3H3.
What are the key properties of (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
(2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone has a molecular weight of 413.32 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is sourced from PubChem (CID 90501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).