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

C24H21BrN4O2 — CID 90501448

IUPAC(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2Cc3nn(-c4ccc(C)cc4)c(-n4cccc4)c3C2)c1
InChIInChI=1S/C24H21BrN4O2/c1-16-5-7-17(8-6-16)29-23(27-11-3-4-12-27)20-14-28(15-22(20)26-29)24(30)19-13-18(31-2)9-10-21(19)25/h3-13H,14-15H2,1-2H3
InChIKeyBTIPIWFMJGIBIH-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.90
Rot. Bonds4

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

(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 90501448) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID90501448
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2Cc3nn(-c4ccc(C)cc4)c(-n4cccc4)c3C2)c1
InChIInChI=1S/C24H21BrN4O2/c1-16-5-7-17(8-6-16)29-23(27-11-3-4-12-27)20-14-28(15-22(20)26-29)24(30)19-13-18(31-2)9-10-21(19)25/h3-13H,14-15H2,1-2H3
InChIKeyBTIPIWFMJGIBIH-UHFFFAOYSA-N
XLogP4.90
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 90501448) is (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is COc1ccc(Br)c(C(=O)N2Cc3nn(-c4ccc(C)cc4)c(-n4cccc4)c3C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is BTIPIWFMJGIBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-16-5-7-17(8-6-16)29-23(27-11-3-4-12-27)20-14-28(15-22(20)26-29)24(30)19-13-18(31-2)9-10-21(19)25/h3-13H,14-15H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
(2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 477.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 90501448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).