[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate

C16H12ClF3N5O4+ — CID 19783053

IUPAC[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate
SMILESCC(=O)OC(C(C)=O)C(=O)N[N+]1(c2ncc(C(F)(F)F)cc2Cl)C=C(C#N)C=N1
InChIInChI=1S/C16H11ClF3N5O4/c1-8(26)13(29-9(2)27)15(28)24-25(7-10(4-21)5-23-25)14-12(17)3-11(6-22-14)16(18,19)20/h3,5-7,13H,1-2H3/p+1
InChIKeyIGBLWZBYAHTXIF-UHFFFAOYSA-O
MW430.75 g/mol
LogP2.02
Rot. Bonds5

About [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate

[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate (PubChem CID 19783053) has the molecular formula C16H12ClF3N5O4+ and a molecular weight of 430.75 g/mol. Its IUPAC name is [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate
PubChem CID19783053
Molecular FormulaC16H12ClF3N5O4+
Molecular Weight430.75 g/mol
Exact Mass430.05
IUPAC Name[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate
SMILESCC(=O)OC(C(C)=O)C(=O)N[N+]1(c2ncc(C(F)(F)F)cc2Cl)C=C(C#N)C=N1
InChIInChI=1S/C16H11ClF3N5O4/c1-8(26)13(29-9(2)27)15(28)24-25(7-10(4-21)5-23-25)14-12(17)3-11(6-22-14)16(18,19)20/h3,5-7,13H,1-2H3/p+1
InChIKeyIGBLWZBYAHTXIF-UHFFFAOYSA-O
XLogP2.02
TPSA121.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate?
The IUPAC name of [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate (CID 19783053) is [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate.
What is the SMILES notation for [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate?
The canonical SMILES for [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate is CC(=O)OC(C(C)=O)C(=O)N[N+]1(c2ncc(C(F)(F)F)cc2Cl)C=C(C#N)C=N1.
What is the InChIKey of [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate?
The InChIKey is IGBLWZBYAHTXIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11ClF3N5O4/c1-8(26)13(29-9(2)27)15(28)24-25(7-10(4-21)5-23-25)14-12(17)3-11(6-22-14)16(18,19)20/h3,5-7,13H,1-2H3/p+1.
What are the key properties of [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate?
[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate has a molecular weight of 430.75 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate is sourced from PubChem (CID 19783053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).