[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C13H10F3N5O4 — CID 19294229

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCn1nc(C(F)(F)F)cc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10F3N5O4/c1-20-9(6-10(18-20)13(14,15)16)12(22)25-19-11(17)7-2-4-8(5-3-7)21(23)24/h2-6H,1H3,(H2,17,19)
InChIKeyGPLMBLPFUDTGOA-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.82
Rot. Bonds4

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 19294229) has the molecular formula C13H10F3N5O4 and a molecular weight of 357.25 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID19294229
Molecular FormulaC13H10F3N5O4
Molecular Weight357.25 g/mol
Exact Mass357.07
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCn1nc(C(F)(F)F)cc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10F3N5O4/c1-20-9(6-10(18-20)13(14,15)16)12(22)25-19-11(17)7-2-4-8(5-3-7)21(23)24/h2-6H,1H3,(H2,17,19)
InChIKeyGPLMBLPFUDTGOA-UHFFFAOYSA-N
XLogP1.82
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 19294229) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is Cn1nc(C(F)(F)F)cc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is GPLMBLPFUDTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O4/c1-20-9(6-10(18-20)13(14,15)16)12(22)25-19-11(17)7-2-4-8(5-3-7)21(23)24/h2-6H,1H3,(H2,17,19).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 19294229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).