4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C15H12ClF3N4O4 — CID 136969594

IUPAC4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-c2cc(Cl)cc3cnn(CCO)c23)nc[nH]1
InChIInChI=1S/C13H11ClN4O2.C2HF3O2/c14-9-3-8-6-17-18(1-2-19)13(8)10(4-9)11-5-12(20)16-7-15-11;3-2(4,5)1(6)7/h3-7,19H,1-2H2,(H,15,16,20);(H,6,7)
InChIKeyZTIZJVIYURHZHM-UHFFFAOYSA-N
MW404.73 g/mol
LogP2.07
Rot. Bonds3

About 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 136969594) has the molecular formula C15H12ClF3N4O4 and a molecular weight of 404.73 g/mol. Its IUPAC name is 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID136969594
Molecular FormulaC15H12ClF3N4O4
Molecular Weight404.73 g/mol
Exact Mass404.05
IUPAC Name4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-c2cc(Cl)cc3cnn(CCO)c23)nc[nH]1
InChIInChI=1S/C13H11ClN4O2.C2HF3O2/c14-9-3-8-6-17-18(1-2-19)13(8)10(4-9)11-5-12(20)16-7-15-11;3-2(4,5)1(6)7/h3-7,19H,1-2H2,(H,15,16,20);(H,6,7)
InChIKeyZTIZJVIYURHZHM-UHFFFAOYSA-N
XLogP2.07
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 136969594) is 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(-c2cc(Cl)cc3cnn(CCO)c23)nc[nH]1.
What is the InChIKey of 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZTIZJVIYURHZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2.C2HF3O2/c14-9-3-8-6-17-18(1-2-19)13(8)10(4-9)11-5-12(20)16-7-15-11;3-2(4,5)1(6)7/h3-7,19H,1-2H2,(H,15,16,20);(H,6,7).
What are the key properties of 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.73 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136969594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).