1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide

C17H11F3N6O3 — CID 135345807

IUPAC1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide
SMILESCn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)N=[N+]=[N-])cc21
InChIInChI=1S/C17H11F3N6O3/c1-26-13-8-10(16(28)23-25-21)4-7-12(13)14(24-26)22-15(27)9-2-5-11(6-3-9)29-17(18,19)20/h2-8H,1H3,(H,22,24,27)
InChIKeyQAPKPVXDGGCSTQ-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.17
Rot. Bonds4

About 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide

1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide (PubChem CID 135345807) has the molecular formula C17H11F3N6O3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide.

Molecular Properties

Compound Name1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide
PubChem CID135345807
Molecular FormulaC17H11F3N6O3
Molecular Weight404.31 g/mol
Exact Mass404.08
IUPAC Name1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide
SMILESCn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)N=[N+]=[N-])cc21
InChIInChI=1S/C17H11F3N6O3/c1-26-13-8-10(16(28)23-25-21)4-7-12(13)14(24-26)22-15(27)9-2-5-11(6-3-9)29-17(18,19)20/h2-8H,1H3,(H,22,24,27)
InChIKeyQAPKPVXDGGCSTQ-UHFFFAOYSA-N
XLogP4.17
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-methyl-3-[[4-(trifluoromethoxy)phenyl]carbamoyl]indazole-6-carboxylic acid
CID 135345841
1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 172930218
N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 177250906
N-(3-amino-2-pyridinyl)-4-(trifluoromethoxy)benzamide
CID 116628390
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
N-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 47148594
5-[4-(trifluoromethoxy)phenyl]furan-2-carbonyl azide
CID 19014305
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide?
The IUPAC name of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide (CID 135345807) is 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide.
What is the SMILES notation for 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide?
The canonical SMILES for 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide is Cn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)N=[N+]=[N-])cc21.
What is the InChIKey of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide?
The InChIKey is QAPKPVXDGGCSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O3/c1-26-13-8-10(16(28)23-25-21)4-7-12(13)14(24-26)22-15(27)9-2-5-11(6-3-9)29-17(18,19)20/h2-8H,1H3,(H,22,24,27).
What are the key properties of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide?
1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide has a molecular weight of 404.31 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carbonyl azide is sourced from PubChem (CID 135345807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).