(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone

C29H20Br2N4O2 — CID 71854068

IUPAC(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2cccc(Br)c2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H20Br2N4O2/c30-21-11-7-10-20(16-21)24-17-25(35(32-24)29(36)26-14-15-27(31)37-26)23-18-34(22-12-5-2-6-13-22)33-28(23)19-8-3-1-4-9-19/h1-16,18,25H,17H2
InChIKeyVTRJMOJFABJJIO-UHFFFAOYSA-N
MW616.31 g/mol
LogP7.65
Rot. Bonds5

About (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 71854068) has the molecular formula C29H20Br2N4O2 and a molecular weight of 616.31 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID71854068
Molecular FormulaC29H20Br2N4O2
Molecular Weight616.31 g/mol
Exact Mass614.00
IUPAC Name(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2cccc(Br)c2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H20Br2N4O2/c30-21-11-7-10-20(16-21)24-17-25(35(32-24)29(36)26-14-15-27(31)37-26)23-18-34(22-12-5-2-6-13-22)33-28(23)19-8-3-1-4-9-19/h1-16,18,25H,17H2
InChIKeyVTRJMOJFABJJIO-UHFFFAOYSA-N
XLogP7.65
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.31
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone (CID 71854068) is (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(Br)o1)N1N=C(c2cccc(Br)c2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is VTRJMOJFABJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N4O2/c30-21-11-7-10-20(16-21)24-17-25(35(32-24)29(36)26-14-15-27(31)37-26)23-18-34(22-12-5-2-6-13-22)33-28(23)19-8-3-1-4-9-19/h1-16,18,25H,17H2.
What are the key properties of (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 616.31 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 71854068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).