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

C14H13F3N4O3 — CID 2344693

IUPACN-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cccc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)c1O
InChIInChI=1S/C14H13F3N4O3/c1-24-10-4-2-3-9(13(10)23)7-18-19-12(22)8-21-6-5-11(20-21)14(15,16)17/h2-7,23H,8H2,1H3,(H,19,22)
InChIKeyLAQLMWQSADCHAA-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.77
Rot. Bonds5

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

N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2344693) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2344693
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC NameN-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cccc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)c1O
InChIInChI=1S/C14H13F3N4O3/c1-24-10-4-2-3-9(13(10)23)7-18-19-12(22)8-21-6-5-11(20-21)14(15,16)17/h2-7,23H,8H2,1H3,(H,19,22)
InChIKeyLAQLMWQSADCHAA-UHFFFAOYSA-N
XLogP1.77
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2344693) is N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1cccc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)c1O.
What is the InChIKey of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is LAQLMWQSADCHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-24-10-4-2-3-9(13(10)23)7-18-19-12(22)8-21-6-5-11(20-21)14(15,16)17/h2-7,23H,8H2,1H3,(H,19,22).
What are the key properties of N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 342.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2344693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).