[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate

C15H10ClF3N4O4 — CID 140709214

IUPAC[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1nc(-c2cc(Cl)cc3cnn(CCO)c23)cc(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C15H10ClF3N4O4/c16-8-3-7-6-20-23(1-2-24)12(7)9(4-8)10-5-11(25)22-14(21-10)27-13(26)15(17,18)19/h3-6,24H,1-2H2,(H,21,22,25)
InChIKeyXWWWLHSQLGXTNA-UHFFFAOYSA-N
MW402.72 g/mol
LogP1.90
Rot. Bonds4

About [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate

[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140709214) has the molecular formula C15H10ClF3N4O4 and a molecular weight of 402.72 g/mol. Its IUPAC name is [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140709214
Molecular FormulaC15H10ClF3N4O4
Molecular Weight402.72 g/mol
Exact Mass402.03
IUPAC Name[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1nc(-c2cc(Cl)cc3cnn(CCO)c23)cc(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C15H10ClF3N4O4/c16-8-3-7-6-20-23(1-2-24)12(7)9(4-8)10-5-11(25)22-14(21-10)27-13(26)15(17,18)19/h3-6,24H,1-2H2,(H,21,22,25)
InChIKeyXWWWLHSQLGXTNA-UHFFFAOYSA-N
XLogP1.90
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate (CID 140709214) is [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate is O=C(Oc1nc(-c2cc(Cl)cc3cnn(CCO)c23)cc(=O)[nH]1)C(F)(F)F.
What is the InChIKey of [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XWWWLHSQLGXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O4/c16-8-3-7-6-20-23(1-2-24)12(7)9(4-8)10-5-11(25)22-14(21-10)27-13(26)15(17,18)19/h3-6,24H,1-2H2,(H,21,22,25).
What are the key properties of [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate?
[4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 402.72 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-1-(2-hydroxyethyl)indazol-7-yl]-6-oxo-1H-pyrimidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140709214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).