5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline

C11H9F3N4O3 — CID 19775936

IUPAC5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O3/c1-17-9(11(12,13)14)5-10(16-17)21-6-2-3-8(18(19)20)7(15)4-6/h2-5H,15H2,1H3
InChIKeyPDVNZFKNPFAVOA-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.72
Rot. Bonds3

About 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline

5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline (PubChem CID 19775936) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline.

Molecular Properties

Compound Name5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline
PubChem CID19775936
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O3/c1-17-9(11(12,13)14)5-10(16-17)21-6-2-3-8(18(19)20)7(15)4-6/h2-5H,15H2,1H3
InChIKeyPDVNZFKNPFAVOA-UHFFFAOYSA-N
XLogP2.72
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline?
The IUPAC name of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline (CID 19775936) is 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline.
What is the SMILES notation for 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline?
The canonical SMILES for 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline is Cn1nc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1C(F)(F)F.
What is the InChIKey of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline?
The InChIKey is PDVNZFKNPFAVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-17-9(11(12,13)14)5-10(16-17)21-6-2-3-8(18(19)20)7(15)4-6/h2-5H,15H2,1H3.
What are the key properties of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline?
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline has a molecular weight of 302.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroaniline is sourced from PubChem (CID 19775936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).