methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate

C14H17N3O2 — CID 168515151

IUPACmethyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2ccc(N3CCCC3)cc12
InChIInChI=1S/C14H17N3O2/c1-16-12-6-5-10(17-7-3-4-8-17)9-11(12)13(15-16)14(18)19-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyRLFGTYPDVQGAHS-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.96
Rot. Bonds2

About methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate

methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate (PubChem CID 168515151) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate
PubChem CID168515151
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2ccc(N3CCCC3)cc12
InChIInChI=1S/C14H17N3O2/c1-16-12-6-5-10(17-7-3-4-8-17)9-11(12)13(15-16)14(18)19-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyRLFGTYPDVQGAHS-UHFFFAOYSA-N
XLogP1.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate (CID 168515151) is methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate is COC(=O)c1nn(C)c2ccc(N3CCCC3)cc12.
What is the InChIKey of methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate?
The InChIKey is RLFGTYPDVQGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16-12-6-5-10(17-7-3-4-8-17)9-11(12)13(15-16)14(18)19-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate?
methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate is sourced from PubChem (CID 168515151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).