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

C16H17F3N4O4 — CID 6902015

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=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)/b20-8+
InChIKeyAOXIUANBTVYMSY-DNTJNYDQSA-N
MW386.33 g/mol
LogP2.08
Rot. Bonds7

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

2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6902015) 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-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID6902015
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=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)/b20-8+
InChIKeyAOXIUANBTVYMSY-DNTJNYDQSA-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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Related Compounds

N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2353634
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6904711
N-[(4-acetamidophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2396992
N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2092747
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
2-(benzimidazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1184903
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6908230
2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 56669772
N-(3,5-dimethoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9096694
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 6902015) is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is AOXIUANBTVYMSY-DNTJNYDQSA-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)/b20-8+.
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(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-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6902015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).