methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate

C10H9F3N4O2 — CID 21390895

IUPACmethyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate
SMILESCOC(=O)N(N)c1n[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C10H9F3N4O2/c1-19-9(18)17(14)8-6-3-2-5(10(11,12)13)4-7(6)15-16-8/h2-4H,14H2,1H3,(H,15,16)
InChIKeyBWCYEBWZJDRKAZ-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.03
Rot. Bonds1

About methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate

methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate (PubChem CID 21390895) has the molecular formula C10H9F3N4O2 and a molecular weight of 274.20 g/mol. Its IUPAC name is methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate
PubChem CID21390895
Molecular FormulaC10H9F3N4O2
Molecular Weight274.20 g/mol
Exact Mass274.07
IUPAC Namemethyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate
SMILESCOC(=O)N(N)c1n[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C10H9F3N4O2/c1-19-9(18)17(14)8-6-3-2-5(10(11,12)13)4-7(6)15-16-8/h2-4H,14H2,1H3,(H,15,16)
InChIKeyBWCYEBWZJDRKAZ-UHFFFAOYSA-N
XLogP2.03
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
The IUPAC name of methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate (CID 21390895) is methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate.
What is the SMILES notation for methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
The canonical SMILES for methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate is COC(=O)N(N)c1n[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
The InChIKey is BWCYEBWZJDRKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2/c1-19-9(18)17(14)8-6-3-2-5(10(11,12)13)4-7(6)15-16-8/h2-4H,14H2,1H3,(H,15,16).
What are the key properties of methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate has a molecular weight of 274.20 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-amino-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamate is sourced from PubChem (CID 21390895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).