N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide

C9H12F3N3O2 — CID 121371108

IUPACN-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide
SMILESCOc1c(CNC(C)=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H12F3N3O2/c1-5(16)13-4-6-7(9(10,11)12)14-15(2)8(6)17-3/h4H2,1-3H3,(H,13,16)
InChIKeyVMTPCWZEJJIRBH-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.08
Rot. Bonds3

About N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide

N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide (PubChem CID 121371108) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide
PubChem CID121371108
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide
SMILESCOc1c(CNC(C)=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H12F3N3O2/c1-5(16)13-4-6-7(9(10,11)12)14-15(2)8(6)17-3/h4H2,1-3H3,(H,13,16)
InChIKeyVMTPCWZEJJIRBH-UHFFFAOYSA-N
XLogP1.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide (CID 121371108) is N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide is COc1c(CNC(C)=O)c(C(F)(F)F)nn1C.
What is the InChIKey of N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide?
The InChIKey is VMTPCWZEJJIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5(16)13-4-6-7(9(10,11)12)14-15(2)8(6)17-3/h4H2,1-3H3,(H,13,16).
What are the key properties of N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide?
N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide has a molecular weight of 251.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]acetamide is sourced from PubChem (CID 121371108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).