(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide

C14H12F3N7 — CID 172977726

IUPAC(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C14H12F3N7/c1-8-6-12(14(15,16)17)23-24(8)10-4-2-9(3-5-10)21-22-11(7-18)13(19)20/h2-6,21H,1H3,(H3,19,20)/b22-11+
InChIKeyOELJZCHWJOJNAR-SSDVNMTOSA-N
MW335.29 g/mol
LogP2.43
Rot. Bonds4

About (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide (PubChem CID 172977726) has the molecular formula C14H12F3N7 and a molecular weight of 335.29 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide
PubChem CID172977726
Molecular FormulaC14H12F3N7
Molecular Weight335.29 g/mol
Exact Mass335.11
IUPAC Name(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C14H12F3N7/c1-8-6-12(14(15,16)17)23-24(8)10-4-2-9(3-5-10)21-22-11(7-18)13(19)20/h2-6,21H,1H3,(H3,19,20)/b22-11+
InChIKeyOELJZCHWJOJNAR-SSDVNMTOSA-N
XLogP2.43
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide (CID 172977726) is (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide?
The InChIKey is OELJZCHWJOJNAR-SSDVNMTOSA-N. The full InChI is InChI=1S/C14H12F3N7/c1-8-6-12(14(15,16)17)23-24(8)10-4-2-9(3-5-10)21-22-11(7-18)13(19)20/h2-6,21H,1H3,(H3,19,20)/b22-11+.
What are the key properties of (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide has a molecular weight of 335.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide is sourced from PubChem (CID 172977726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).