N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid

C13H12ClF3N4O4 — CID 158336051

IUPACN-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-n2cc(NC(C)=O)c(Cl)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClN4O2.C2HF3O2/c1-7(17)14-10-6-16(15-11(10)12)8-3-9(18-2)5-13-4-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,14,17);(H,6,7)
InChIKeyMRMVTXBHCCEZRR-UHFFFAOYSA-N
MW380.71 g/mol
LogP2.52
Rot. Bonds3

About N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid

N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 158336051) has the molecular formula C13H12ClF3N4O4 and a molecular weight of 380.71 g/mol. Its IUPAC name is N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID158336051
Molecular FormulaC13H12ClF3N4O4
Molecular Weight380.71 g/mol
Exact Mass380.05
IUPAC NameN-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-n2cc(NC(C)=O)c(Cl)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClN4O2.C2HF3O2/c1-7(17)14-10-6-16(15-11(10)12)8-3-9(18-2)5-13-4-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,14,17);(H,6,7)
InChIKeyMRMVTXBHCCEZRR-UHFFFAOYSA-N
XLogP2.52
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 158336051) is N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid is COc1cncc(-n2cc(NC(C)=O)c(Cl)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MRMVTXBHCCEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2.C2HF3O2/c1-7(17)14-10-6-16(15-11(10)12)8-3-9(18-2)5-13-4-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,14,17);(H,6,7).
What are the key properties of N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 380.71 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-methoxy-3-pyridinyl)pyrazol-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158336051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).