ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate

C12H13N3O2 — CID 24975767

IUPACethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C(C#N)N1C
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)15-10-7-5-4-6-9(10)11(8-13)14(15)2/h4-7,11H,3H2,1-2H3
InChIKeyCFBJZEPPXZELLK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.07
Rot. Bonds1

About ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate

ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate (PubChem CID 24975767) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate
PubChem CID24975767
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C(C#N)N1C
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)15-10-7-5-4-6-9(10)11(8-13)14(15)2/h4-7,11H,3H2,1-2H3
InChIKeyCFBJZEPPXZELLK-UHFFFAOYSA-N
XLogP2.07
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate?
The IUPAC name of ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate (CID 24975767) is ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate is CCOC(=O)N1c2ccccc2C(C#N)N1C.
What is the InChIKey of ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate?
The InChIKey is CFBJZEPPXZELLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)15-10-7-5-4-6-9(10)11(8-13)14(15)2/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate?
ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-methyl-3H-indazole-1-carboxylate is sourced from PubChem (CID 24975767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).