butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate

C19H19ClN4O3 — CID 126670793

IUPACbutyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(Cl)nc3)ccc21
InChIInChI=1S/C19H19ClN4O3/c1-3-4-7-27-17(26)11-24-16-6-5-13(14-9-21-19(20)22-10-14)8-15(16)18(23-24)12(2)25/h5-6,8-10H,3-4,7,11H2,1-2H3
InChIKeyBJQXRGWFPRNXJP-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.69
Rot. Bonds7

About butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate

butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate (PubChem CID 126670793) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate
PubChem CID126670793
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Namebutyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(Cl)nc3)ccc21
InChIInChI=1S/C19H19ClN4O3/c1-3-4-7-27-17(26)11-24-16-6-5-13(14-9-21-19(20)22-10-14)8-15(16)18(23-24)12(2)25/h5-6,8-10H,3-4,7,11H2,1-2H3
InChIKeyBJQXRGWFPRNXJP-UHFFFAOYSA-N
XLogP3.69
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate?
The IUPAC name of butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate (CID 126670793) is butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate?
The canonical SMILES for butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate is CCCCOC(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(Cl)nc3)ccc21.
What is the InChIKey of butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate?
The InChIKey is BJQXRGWFPRNXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-3-4-7-27-17(26)11-24-16-6-5-13(14-9-21-19(20)22-10-14)8-15(16)18(23-24)12(2)25/h5-6,8-10H,3-4,7,11H2,1-2H3.
What are the key properties of butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate?
butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate has a molecular weight of 386.84 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate is sourced from PubChem (CID 126670793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).