2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C16H17F3N4O4 — CID 2353576

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C16H17F3N4O4/c1-25-11-6-10(7-12(26-2)15(11)27-3)8-20-21-14(24)9-23-5-4-13(22-23)16(17,18)19/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyAOXIUANBTVYMSY-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.08
Rot. Bonds7

About 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 2353576) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID2353576
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C16H17F3N4O4/c1-25-11-6-10(7-12(26-2)15(11)27-3)8-20-21-14(24)9-23-5-4-13(22-23)16(17,18)19/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyAOXIUANBTVYMSY-UHFFFAOYSA-N
XLogP2.08
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 2353576) is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is AOXIUANBTVYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-25-11-6-10(7-12(26-2)15(11)27-3)8-20-21-14(24)9-23-5-4-13(22-23)16(17,18)19/h4-8H,9H2,1-3H3,(H,21,24).
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 386.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2353576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).