N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C17H13F3N4O2 — CID 2344923

IUPACN-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)15-7-8-24(23-15)10-16(26)22-21-9-13-12-4-2-1-3-11(12)5-6-14(13)25/h1-9,25H,10H2,(H,22,26)
InChIKeyXJSGFHNILLIKOL-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.91
Rot. Bonds4

About N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2344923) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2344923
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC NameN-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)15-7-8-24(23-15)10-16(26)22-21-9-13-12-4-2-1-3-11(12)5-6-14(13)25/h1-9,25H,10H2,(H,22,26)
InChIKeyXJSGFHNILLIKOL-UHFFFAOYSA-N
XLogP2.91
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2344923) is N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is XJSGFHNILLIKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)15-7-8-24(23-15)10-16(26)22-21-9-13-12-4-2-1-3-11(12)5-6-14(13)25/h1-9,25H,10H2,(H,22,26).
What are the key properties of N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 362.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2344923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).