propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate

C12H13F3N4O2 — CID 21390897

IUPACpropyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate
SMILESCCCOC(=O)NNc1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H13F3N4O2/c1-2-5-21-11(20)19-18-10-8-6-7(12(13,14)15)3-4-9(8)16-17-10/h3-4,6H,2,5H2,1H3,(H,19,20)(H2,16,17,18)
InChIKeyRYOZFZWCCHLNET-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.04
Rot. Bonds4

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

propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate (PubChem CID 21390897) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate.

Molecular Properties

Compound Namepropyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate
PubChem CID21390897
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Namepropyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate
SMILESCCCOC(=O)NNc1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H13F3N4O2/c1-2-5-21-11(20)19-18-10-8-6-7(12(13,14)15)3-4-9(8)16-17-10/h3-4,6H,2,5H2,1H3,(H,19,20)(H2,16,17,18)
InChIKeyRYOZFZWCCHLNET-UHFFFAOYSA-N
XLogP3.04
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate?
The IUPAC name of propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate (CID 21390897) is propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate.
What is the SMILES notation for propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate?
The canonical SMILES for propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate is CCCOC(=O)NNc1n[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate?
The InChIKey is RYOZFZWCCHLNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-2-5-21-11(20)19-18-10-8-6-7(12(13,14)15)3-4-9(8)16-17-10/h3-4,6H,2,5H2,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate?
propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate has a molecular weight of 302.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]carbamate is sourced from PubChem (CID 21390897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).