methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate

C12H12F3N5O4 — CID 21390866

IUPACmethyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)cc2c(N(N)C(=O)OC)n[nH]c12
InChIInChI=1S/C12H12F3N5O4/c1-23-10(21)17-7-4-5(12(13,14)15)3-6-8(7)18-19-9(6)20(16)11(22)24-2/h3-4H,16H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyNVBCMJUHYAYYLU-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.21
Rot. Bonds2

About methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate

methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate (PubChem CID 21390866) has the molecular formula C12H12F3N5O4 and a molecular weight of 347.25 g/mol. Its IUPAC name is methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate
PubChem CID21390866
Molecular FormulaC12H12F3N5O4
Molecular Weight347.25 g/mol
Exact Mass347.08
IUPAC Namemethyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)cc2c(N(N)C(=O)OC)n[nH]c12
InChIInChI=1S/C12H12F3N5O4/c1-23-10(21)17-7-4-5(12(13,14)15)3-6-8(7)18-19-9(6)20(16)11(22)24-2/h3-4H,16H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyNVBCMJUHYAYYLU-UHFFFAOYSA-N
XLogP2.21
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
The IUPAC name of methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate (CID 21390866) is methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate.
What is the SMILES notation for methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
The canonical SMILES for methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate is COC(=O)Nc1cc(C(F)(F)F)cc2c(N(N)C(=O)OC)n[nH]c12.
What is the InChIKey of methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
The InChIKey is NVBCMJUHYAYYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O4/c1-23-10(21)17-7-4-5(12(13,14)15)3-6-8(7)18-19-9(6)20(16)11(22)24-2/h3-4H,16H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate?
methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate has a molecular weight of 347.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-amino-N-[7-(methoxycarbonylamino)-5-(trifluoromethyl)-1H-indazol-3-yl]carbamate is sourced from PubChem (CID 21390866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).