(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide

C13H9ClF3N7 — CID 172978217

IUPAC(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H9ClF3N7/c14-7-2-1-3-8(21-22-9(6-18)12(19)20)11(7)24-5-4-10(23-24)13(15,16)17/h1-5,21H,(H3,19,20)/b22-9+
InChIKeyAHLFXQOTTKVJRN-LSFURLLWSA-N
MW355.71 g/mol
LogP2.77
Rot. Bonds4

About (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978217) has the molecular formula C13H9ClF3N7 and a molecular weight of 355.71 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978217
Molecular FormulaC13H9ClF3N7
Molecular Weight355.71 g/mol
Exact Mass355.06
IUPAC Name(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H9ClF3N7/c14-7-2-1-3-8(21-22-9(6-18)12(19)20)11(7)24-5-4-10(23-24)13(15,16)17/h1-5,21H,(H3,19,20)/b22-9+
InChIKeyAHLFXQOTTKVJRN-LSFURLLWSA-N
XLogP2.77
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 52.77
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-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide (CID 172978217) is (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is AHLFXQOTTKVJRN-LSFURLLWSA-N. The full InChI is InChI=1S/C13H9ClF3N7/c14-7-2-1-3-8(21-22-9(6-18)12(19)20)11(7)24-5-4-10(23-24)13(15,16)17/h1-5,21H,(H3,19,20)/b22-9+.
What are the key properties of (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 355.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).