4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

C18H14BrN3O2 — CID 20854720

IUPAC4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2cccc(Br)c2)NC3=O)cc1
InChIInChI=1S/C18H14BrN3O2/c1-24-13-7-5-10(6-8-13)16-14-15(11-3-2-4-12(19)9-11)20-18(23)17(14)22-21-16/h2-9,15H,1H3,(H,20,23)(H,21,22)
InChIKeyCHYVTMXWZVIFGS-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.68
Rot. Bonds3

About 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 20854720) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID20854720
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2cccc(Br)c2)NC3=O)cc1
InChIInChI=1S/C18H14BrN3O2/c1-24-13-7-5-10(6-8-13)16-14-15(11-3-2-4-12(19)9-11)20-18(23)17(14)22-21-16/h2-9,15H,1H3,(H,20,23)(H,21,22)
InChIKeyCHYVTMXWZVIFGS-UHFFFAOYSA-N
XLogP3.68
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (CID 20854720) is 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2cccc(Br)c2)NC3=O)cc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CHYVTMXWZVIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-24-13-7-5-10(6-8-13)16-14-15(11-3-2-4-12(19)9-11)20-18(23)17(14)22-21-16/h2-9,15H,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 384.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 20854720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).