N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H10F3N5O — CID 6901574

IUPACN-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESN#Cc1ccc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)12-5-6-22(21-12)9-13(23)20-19-8-11-3-1-10(7-18)2-4-11/h1-6,8H,9H2,(H,20,23)/b19-8+
InChIKeyLRXCGWFPQPKHCF-UFWORHAWSA-N
MW321.26 g/mol
LogP1.92
Rot. Bonds4

About N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 6901574) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID6901574
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC NameN-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESN#Cc1ccc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)12-5-6-22(21-12)9-13(23)20-19-8-11-3-1-10(7-18)2-4-11/h1-6,8H,9H2,(H,20,23)/b19-8+
InChIKeyLRXCGWFPQPKHCF-UFWORHAWSA-N
XLogP1.92
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 6901574) is N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is N#Cc1ccc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is LRXCGWFPQPKHCF-UFWORHAWSA-N. The full InChI is InChI=1S/C14H10F3N5O/c15-14(16,17)12-5-6-22(21-12)9-13(23)20-19-8-11-3-1-10(7-18)2-4-11/h1-6,8H,9H2,(H,20,23)/b19-8+.
What are the key properties of N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 321.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-cyanophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 6901574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).