[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone

C22H19BrN2O2 — CID 2963370

IUPAC[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
SMILESCc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H19BrN2O2/c1-14-3-7-16(8-4-14)18-13-19(17-9-5-15(2)6-10-17)25(24-18)22(26)20-11-12-21(23)27-20/h3-12,19H,13H2,1-2H3
InChIKeyYZONQLMKBTUVAP-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.65
Rot. Bonds3

About [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone

[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 2963370) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
PubChem CID2963370
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
SMILESCc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H19BrN2O2/c1-14-3-7-16(8-4-14)18-13-19(17-9-5-15(2)6-10-17)25(24-18)22(26)20-11-12-21(23)27-20/h3-12,19H,13H2,1-2H3
InChIKeyYZONQLMKBTUVAP-UHFFFAOYSA-N
XLogP5.65
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone (CID 2963370) is [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone is Cc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?
The InChIKey is YZONQLMKBTUVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c1-14-3-7-16(8-4-14)18-13-19(17-9-5-15(2)6-10-17)25(24-18)22(26)20-11-12-21(23)27-20/h3-12,19H,13H2,1-2H3.
What are the key properties of [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?
[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 423.31 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 2963370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).