[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C14H14F3N5O2 — CID 19293902

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C14H14F3N5O2/c1-7-8(4-3-5-9(7)18)12(19)21-24-13(23)10-6-11(14(15,16)17)20-22(10)2/h3-6H,18H2,1-2H3,(H2,19,21)
InChIKeyZCPVIEYKYZCZIV-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.81
Rot. Bonds3

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 19293902) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID19293902
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C14H14F3N5O2/c1-7-8(4-3-5-9(7)18)12(19)21-24-13(23)10-6-11(14(15,16)17)20-22(10)2/h3-6H,18H2,1-2H3,(H2,19,21)
InChIKeyZCPVIEYKYZCZIV-UHFFFAOYSA-N
XLogP1.81
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 19293902) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is ZCPVIEYKYZCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-7-8(4-3-5-9(7)18)12(19)21-24-13(23)10-6-11(14(15,16)17)20-22(10)2/h3-6H,18H2,1-2H3,(H2,19,21).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 19293902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).