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

C20H15N3O3S — CID 2872434

IUPAC[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O3S/c24-20(19-11-6-12-27-19)22-18(15-9-4-5-10-17(15)23(25)26)13-16(21-22)14-7-2-1-3-8-14/h1-12,18H,13H2
InChIKeyXALZTPPSODKXFJ-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.65
Rot. Bonds4

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

[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 2872434) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID2872434
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O3S/c24-20(19-11-6-12-27-19)22-18(15-9-4-5-10-17(15)23(25)26)13-16(21-22)14-7-2-1-3-8-14/h1-12,18H,13H2
InChIKeyXALZTPPSODKXFJ-UHFFFAOYSA-N
XLogP4.65
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.65
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'}

Analyze [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone 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

[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 100750579
[(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
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 5341354
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
N-[4-[3-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 43834713
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3734456
N-[4-[3-(2-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4541031
N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049226

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 2872434) is [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is XALZTPPSODKXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-20(19-11-6-12-27-19)22-18(15-9-4-5-10-17(15)23(25)26)13-16(21-22)14-7-2-1-3-8-14/h1-12,18H,13H2.
What are the key properties of [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 377.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2872434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).