ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid

C20H20N4O4 — CID 158451727

IUPACethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid
SMILESCCOC(=O)Cc1[nH]nc2ccccc12.O=C(O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C11H12N2O2.C9H8N2O2/c1-2-15-11(14)7-10-8-5-3-4-6-9(8)12-13-10;12-9(13)5-8-6-3-1-2-4-7(6)10-11-8/h3-6H,2,7H2,1H3,(H,12,13);1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyHEBUJSYWCJSCJA-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid

ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid (PubChem CID 158451727) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid.

Molecular Properties

Compound Nameethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid
PubChem CID158451727
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid
SMILESCCOC(=O)Cc1[nH]nc2ccccc12.O=C(O)Cc1[nH]nc2ccccc12
InChIInChI=1S/C11H12N2O2.C9H8N2O2/c1-2-15-11(14)7-10-8-5-3-4-6-9(8)12-13-10;12-9(13)5-8-6-3-1-2-4-7(6)10-11-8/h3-6H,2,7H2,1H3,(H,12,13);1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyHEBUJSYWCJSCJA-UHFFFAOYSA-N
XLogP2.86
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid?
The IUPAC name of ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid (CID 158451727) is ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid.
What is the SMILES notation for ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid?
The canonical SMILES for ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid is CCOC(=O)Cc1[nH]nc2ccccc12.O=C(O)Cc1[nH]nc2ccccc12.
What is the InChIKey of ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid?
The InChIKey is HEBUJSYWCJSCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C9H8N2O2/c1-2-15-11(14)7-10-8-5-3-4-6-9(8)12-13-10;12-9(13)5-8-6-3-1-2-4-7(6)10-11-8/h3-6H,2,7H2,1H3,(H,12,13);1-4H,5H2,(H,10,11)(H,12,13).
What are the key properties of ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid?
ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid has a molecular weight of 380.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid is sourced from PubChem (CID 158451727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).