1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C14H11ClF3N5 — CID 169325956

IUPAC1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILES[N-]=[N+]=Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C14H11ClF3N5/c15-10-7-8(20-22-19)5-6-12(10)23-11-4-2-1-3-9(11)13(21-23)14(16,17)18/h5-7H,1-4H2
InChIKeyPGYLMQGYGNFDSG-UHFFFAOYSA-N
MW341.72 g/mol
LogP5.37
Rot. Bonds2

About 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 169325956) has the molecular formula C14H11ClF3N5 and a molecular weight of 341.72 g/mol. Its IUPAC name is 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID169325956
Molecular FormulaC14H11ClF3N5
Molecular Weight341.72 g/mol
Exact Mass341.07
IUPAC Name1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILES[N-]=[N+]=Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C14H11ClF3N5/c15-10-7-8(20-22-19)5-6-12(10)23-11-4-2-1-3-9(11)13(21-23)14(16,17)18/h5-7H,1-4H2
InChIKeyPGYLMQGYGNFDSG-UHFFFAOYSA-N
XLogP5.37
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.72
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-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

Related Compounds

3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19626969
2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
CID 169368197
1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 168514539
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
CID 168595352
5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539573
2-chloro-N'-[5-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
CID 169368179
5-(trifluoromethyl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]aniline
CID 19627043
3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19624456
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345395
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 107608587
3-cyano-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
CID 59531708
[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 25015616

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 169325956) is 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is [N-]=[N+]=Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1.
What is the InChIKey of 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is PGYLMQGYGNFDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5/c15-10-7-8(20-22-19)5-6-12(10)23-11-4-2-1-3-9(11)13(21-23)14(16,17)18/h5-7H,1-4H2.
What are the key properties of 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 341.72 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 169325956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).