methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate

C9H12N2O2 — CID 71756054

IUPACmethyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate
SMILESCOC(=O)C1CCCc2[nH]ncc21
InChIInChI=1S/C9H12N2O2/c1-13-9(12)6-3-2-4-8-7(6)5-10-11-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyZZONFVZCPOFMFW-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.00
Rot. Bonds1

About methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate

methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate (PubChem CID 71756054) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate
PubChem CID71756054
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate
SMILESCOC(=O)C1CCCc2[nH]ncc21
InChIInChI=1S/C9H12N2O2/c1-13-9(12)6-3-2-4-8-7(6)5-10-11-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyZZONFVZCPOFMFW-UHFFFAOYSA-N
XLogP1.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate (CID 71756054) is methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate is COC(=O)C1CCCc2[nH]ncc21.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate?
The InChIKey is ZZONFVZCPOFMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)6-3-2-4-8-7(6)5-10-11-8/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate?
methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate is sourced from PubChem (CID 71756054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).