3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole

C13H10ClF2N3O2 — CID 14625290

IUPAC3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole
SMILESO=[N+]([O-])c1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1F
InChIInChI=1S/C13H10ClF2N3O2/c14-13-7-3-1-2-4-10(7)17-18(13)11-6-12(19(20)21)9(16)5-8(11)15/h5-6H,1-4H2
InChIKeyHYYSURMRUOXLCZ-UHFFFAOYSA-N
MW313.69 g/mol
LogP3.59
Rot. Bonds2

About 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole

3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole (PubChem CID 14625290) has the molecular formula C13H10ClF2N3O2 and a molecular weight of 313.69 g/mol. Its IUPAC name is 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole
PubChem CID14625290
Molecular FormulaC13H10ClF2N3O2
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Name3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole
SMILESO=[N+]([O-])c1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1F
InChIInChI=1S/C13H10ClF2N3O2/c14-13-7-3-1-2-4-10(7)17-18(13)11-6-12(19(20)21)9(16)5-8(11)15/h5-6H,1-4H2
InChIKeyHYYSURMRUOXLCZ-UHFFFAOYSA-N
XLogP3.59
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 53.59
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'}

Analyze 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole 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 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole (CID 14625290) is 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole is O=[N+]([O-])c1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1F.
What is the InChIKey of 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is HYYSURMRUOXLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O2/c14-13-7-3-1-2-4-10(7)17-18(13)11-6-12(19(20)21)9(16)5-8(11)15/h5-6H,1-4H2.
What are the key properties of 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole?
3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 313.69 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 14625290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).