[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone

C20H21BrN2O2 — CID 99798567

IUPAC[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O2/c21-16-9-4-8-15(12-16)18-13-17(19-10-5-11-25-19)22-23(18)20(24)14-6-2-1-3-7-14/h4-5,8-12,14,18H,1-3,6-7,13H2/t18-/m0/s1
InChIKeyIPEYCYRURHRZNV-SFHVURJKSA-N
MW401.30 g/mol
LogP5.30
Rot. Bonds3

About [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone

[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone (PubChem CID 99798567) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone
PubChem CID99798567
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O2/c21-16-9-4-8-15(12-16)18-13-17(19-10-5-11-25-19)22-23(18)20(24)14-6-2-1-3-7-14/h4-5,8-12,14,18H,1-3,6-7,13H2/t18-/m0/s1
InChIKeyIPEYCYRURHRZNV-SFHVURJKSA-N
XLogP5.30
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone?
The IUPAC name of [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone (CID 99798567) is [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone?
The canonical SMILES for [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone?
The InChIKey is IPEYCYRURHRZNV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-16-9-4-8-15(12-16)18-13-17(19-10-5-11-25-19)22-23(18)20(24)14-6-2-1-3-7-14/h4-5,8-12,14,18H,1-3,6-7,13H2/t18-/m0/s1.
What are the key properties of [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone?
[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone has a molecular weight of 401.30 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone is sourced from PubChem (CID 99798567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).