3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole

C24H23F2N3O2 — CID 158232083

IUPAC3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2CCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C24H23F2N3O2/c1-24(2,3)10-9-18-15-28(4)27-23(18)22-14-21(29(30)31)8-7-17(22)6-5-16-11-19(25)13-20(26)12-16/h7-8,11-15H,5-6H2,1-4H3
InChIKeyGEMPBOCSUNICNR-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.46
Rot. Bonds5

About 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole

3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole (PubChem CID 158232083) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
PubChem CID158232083
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2CCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C24H23F2N3O2/c1-24(2,3)10-9-18-15-28(4)27-23(18)22-14-21(29(30)31)8-7-17(22)6-5-16-11-19(25)13-20(26)12-16/h7-8,11-15H,5-6H2,1-4H3
InChIKeyGEMPBOCSUNICNR-UHFFFAOYSA-N
XLogP5.46
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole 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

2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone
CID 157103615
N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 11718784
N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide
CID 163946657
N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
CID 89283886
2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(2,6-difluorophenyl)methyl]-4-nitroaniline
CID 71110815
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
4-(2-chloro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 157037280
(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane
CID 143279305
3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole
CID 157037435
2-ethyl-5-nitrophenol
CID 18980077
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine
CID 178144161

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole (CID 158232083) is 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2CCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
The InChIKey is GEMPBOCSUNICNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-24(2,3)10-9-18-15-28(4)27-23(18)22-14-21(29(30)31)8-7-17(22)6-5-16-11-19(25)13-20(26)12-16/h7-8,11-15H,5-6H2,1-4H3.
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole has a molecular weight of 423.46 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole is sourced from PubChem (CID 158232083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).