N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide

C11H8ClF3N4O2 — CID 86700647

IUPACN-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide
SMILESCOc1cncc(-n2cc(NC(=O)C(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C11H8ClF3N4O2/c1-21-7-2-6(3-16-4-7)19-5-8(9(12)18-19)17-10(20)11(13,14)15/h2-5H,1H3,(H,17,20)
InChIKeyJETHLPOOYSZXOT-UHFFFAOYSA-N
MW320.66 g/mol
LogP2.43
Rot. Bonds3

About N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide

N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86700647) has the molecular formula C11H8ClF3N4O2 and a molecular weight of 320.66 g/mol. Its IUPAC name is N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86700647
Molecular FormulaC11H8ClF3N4O2
Molecular Weight320.66 g/mol
Exact Mass320.03
IUPAC NameN-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide
SMILESCOc1cncc(-n2cc(NC(=O)C(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C11H8ClF3N4O2/c1-21-7-2-6(3-16-4-7)19-5-8(9(12)18-19)17-10(20)11(13,14)15/h2-5H,1H3,(H,17,20)
InChIKeyJETHLPOOYSZXOT-UHFFFAOYSA-N
XLogP2.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide (CID 86700647) is N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide is COc1cncc(-n2cc(NC(=O)C(F)(F)F)c(Cl)n2)c1.
What is the InChIKey of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JETHLPOOYSZXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O2/c1-21-7-2-6(3-16-4-7)19-5-8(9(12)18-19)17-10(20)11(13,14)15/h2-5H,1H3,(H,17,20).
What are the key properties of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide?
N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 320.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86700647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).