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

C20H21BrN4O — CID 90501307

IUPAC(4-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)c1ccc(Br)cc1)C2
InChIInChI=1S/C20H21BrN4O/c1-20(2,3)25-18(23-10-4-5-11-23)16-12-24(13-17(16)22-25)19(26)14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3
InChIKeyMHOVWYNMQAHQNA-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.35
Rot. Bonds2

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

(4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (PubChem CID 90501307) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
PubChem CID90501307
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name(4-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)c1ccc(Br)cc1)C2
InChIInChI=1S/C20H21BrN4O/c1-20(2,3)25-18(23-10-4-5-11-23)16-12-24(13-17(16)22-25)19(26)14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3
InChIKeyMHOVWYNMQAHQNA-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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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The IUPAC name of (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (CID 90501307) is (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The canonical SMILES for (4-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)c1ccc(Br)cc1)C2.
What is the InChIKey of (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The InChIKey is MHOVWYNMQAHQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-20(2,3)25-18(23-10-4-5-11-23)16-12-24(13-17(16)22-25)19(26)14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3.
What are the key properties of (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
(4-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 (4-bromophenyl)-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is sourced from PubChem (CID 90501307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).