[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C20H14BrN3O3S — CID 100750579

IUPAC[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14BrN3O3S/c21-14-6-3-5-13(11-14)16-12-18(15-7-1-2-8-17(15)24(26)27)23(22-16)20(25)19-9-4-10-28-19/h1-11,18H,12H2/t18-/m0/s1
InChIKeyRBVXHWKQGPJAOO-SFHVURJKSA-N
MW456.32 g/mol
LogP5.41
Rot. Bonds4

About [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 100750579) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID100750579
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14BrN3O3S/c21-14-6-3-5-13(11-14)16-12-18(15-7-1-2-8-17(15)24(26)27)23(22-16)20(25)19-9-4-10-28-19/h1-11,18H,12H2/t18-/m0/s1
InChIKeyRBVXHWKQGPJAOO-SFHVURJKSA-N
XLogP5.41
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 2872434
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3760620
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3734456
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
N-[3-[(3S)-3-(2-ethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043951
N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049226
N-[3-[(3R)-3-(2,3-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043958
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 100750579) is [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C(c2cccc(Br)c2)C[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is RBVXHWKQGPJAOO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c21-14-6-3-5-13(11-14)16-12-18(15-7-1-2-8-17(15)24(26)27)23(22-16)20(25)19-9-4-10-28-19/h1-11,18H,12H2/t18-/m0/s1.
What are the key properties of [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 456.32 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 100750579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).