methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate

C13H15N5O4 — CID 171880442

IUPACmethyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])cc2[nH]ncc12
InChIInChI=1S/C13H15N5O4/c1-22-13(21)8-4-7(5-10-9(8)6-16-17-10)12(20)11(19)2-3-15-18-14/h4-6,11-12,19-20H,2-3H2,1H3,(H,16,17)
InChIKeyAMOTWVMDSVKDQV-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.44
Rot. Bonds6

About methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate

methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate (PubChem CID 171880442) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
PubChem CID171880442
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Namemethyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])cc2[nH]ncc12
InChIInChI=1S/C13H15N5O4/c1-22-13(21)8-4-7(5-10-9(8)6-16-17-10)12(20)11(19)2-3-15-18-14/h4-6,11-12,19-20H,2-3H2,1H3,(H,16,17)
InChIKeyAMOTWVMDSVKDQV-UHFFFAOYSA-N
XLogP1.44
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
methyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indazole-4-carboxylate
CID 171887610
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
4-azido-1-(1H-pyrazol-4-yl)butane-1,2-diol
CID 171878849
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
CID 171879551
5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
CID 171879921
methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
CID 157046721
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate
CID 171882241
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
CID 171879579

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate?
The IUPAC name of methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate (CID 171880442) is methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate.
What is the SMILES notation for methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate?
The canonical SMILES for methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate is COC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])cc2[nH]ncc12.
What is the InChIKey of methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate?
The InChIKey is AMOTWVMDSVKDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-22-13(21)8-4-7(5-10-9(8)6-16-17-10)12(20)11(19)2-3-15-18-14/h4-6,11-12,19-20H,2-3H2,1H3,(H,16,17).
What are the key properties of methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate?
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate is sourced from PubChem (CID 171880442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).