(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

C19H18BrFN4O2 — CID 91914489

IUPAC(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C19H18BrFN4O2/c20-17-7-6-16(27-17)19(26)25-9-1-8-24(10-11-25)18-12-15(22-23-18)13-2-4-14(21)5-3-13/h2-7,12H,1,8-11H2,(H,22,23)
InChIKeyBVPHXOGFGYZKEQ-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.92
Rot. Bonds3

About (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 91914489) has the molecular formula C19H18BrFN4O2 and a molecular weight of 433.28 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID91914489
Molecular FormulaC19H18BrFN4O2
Molecular Weight433.28 g/mol
Exact Mass432.06
IUPAC Name(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C19H18BrFN4O2/c20-17-7-6-16(27-17)19(26)25-9-1-8-24(10-11-25)18-12-15(22-23-18)13-2-4-14(21)5-3-13/h2-7,12H,1,8-11H2,(H,22,23)
InChIKeyBVPHXOGFGYZKEQ-UHFFFAOYSA-N
XLogP3.92
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
(5-bromofuran-2-yl)-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910900
[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 75527193
(3-bromophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 91887727
(5-bromofuran-2-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292373
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91887654
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(2-chloro-4-fluorophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91904740
6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081418

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 91914489) is (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Br)o1)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BVPHXOGFGYZKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2/c20-17-7-6-16(27-17)19(26)25-9-1-8-24(10-11-25)18-12-15(22-23-18)13-2-4-14(21)5-3-13/h2-7,12H,1,8-11H2,(H,22,23).
What are the key properties of (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 433.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91914489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).