[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid

C14H13F3N4O3 — CID 146194332

IUPAC[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
SMILESCC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)O)cn1
InChIInChI=1S/C14H13F3N4O3/c1-8(22)12-10(2-3-11(20-12)14(15,16)17)7-21-6-9(5-19-21)4-18-13(23)24/h2-3,5-6,18H,4,7H2,1H3,(H,23,24)
InChIKeyHCLVFEWNZTXUQI-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.32
Rot. Bonds5

About [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid

[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid (PubChem CID 146194332) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
PubChem CID146194332
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
SMILESCC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)O)cn1
InChIInChI=1S/C14H13F3N4O3/c1-8(22)12-10(2-3-11(20-12)14(15,16)17)7-21-6-9(5-19-21)4-18-13(23)24/h2-3,5-6,18H,4,7H2,1H3,(H,23,24)
InChIKeyHCLVFEWNZTXUQI-UHFFFAOYSA-N
XLogP2.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
The IUPAC name of [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid (CID 146194332) is [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid is CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)O)cn1.
What is the InChIKey of [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
The InChIKey is HCLVFEWNZTXUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-8(22)12-10(2-3-11(20-12)14(15,16)17)7-21-6-9(5-19-21)4-18-13(23)24/h2-3,5-6,18H,4,7H2,1H3,(H,23,24).
What are the key properties of [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid has a molecular weight of 342.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 146194332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).