(5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C22H18BrClN2O4 — CID 3526579

IUPAC(5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C22H18BrClN2O4/c1-28-18-8-5-14(11-20(18)29-2)16-12-17(13-3-6-15(24)7-4-13)26(25-16)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3
InChIKeyQMQZQXNHRDBKAL-UHFFFAOYSA-N
MW489.75 g/mol
LogP5.70
Rot. Bonds5

About (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 3526579) has the molecular formula C22H18BrClN2O4 and a molecular weight of 489.75 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID3526579
Molecular FormulaC22H18BrClN2O4
Molecular Weight489.75 g/mol
Exact Mass488.01
IUPAC Name(5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C22H18BrClN2O4/c1-28-18-8-5-14(11-20(18)29-2)16-12-17(13-3-6-15(24)7-4-13)26(25-16)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3
InChIKeyQMQZQXNHRDBKAL-UHFFFAOYSA-N
XLogP5.70
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 55.70
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)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 3526579) is (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(Cl)cc3)C2)cc1OC.
What is the InChIKey of (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is QMQZQXNHRDBKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O4/c1-28-18-8-5-14(11-20(18)29-2)16-12-17(13-3-6-15(24)7-4-13)26(25-16)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3.
What are the key properties of (5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 489.75 g/mol, XLogP of 5.70, 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)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 3526579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).