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

C13H12F3N5O2 — CID 19294001

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C13H12F3N5O2/c1-6-7(3-2-4-8(6)17)11(18)21-23-12(22)9-5-10(20-19-9)13(14,15)16/h2-5H,17H2,1H3,(H2,18,21)(H,19,20)
InChIKeyJTZSOMGDDLSKQZ-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.80
Rot. Bonds3

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

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate (PubChem CID 19294001) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
PubChem CID19294001
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C13H12F3N5O2/c1-6-7(3-2-4-8(6)17)11(18)21-23-12(22)9-5-10(20-19-9)13(14,15)16/h2-5H,17H2,1H3,(H2,18,21)(H,19,20)
InChIKeyJTZSOMGDDLSKQZ-UHFFFAOYSA-N
XLogP1.80
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate (CID 19294001) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is JTZSOMGDDLSKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-6-7(3-2-4-8(6)17)11(18)21-23-12(22)9-5-10(20-19-9)13(14,15)16/h2-5H,17H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 327.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 19294001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).