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

C9H12N2O2 — CID 54595497

IUPACmethyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
SMILESCOC(=O)C1CCc2cn[nH]c2C1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyVCXZEBSPOSHKAN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.69
Rot. Bonds1

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

methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate (PubChem CID 54595497) 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-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
PubChem CID54595497
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
SMILESCOC(=O)C1CCc2cn[nH]c2C1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyVCXZEBSPOSHKAN-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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-6-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate (CID 54595497) is methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate is COC(=O)C1CCc2cn[nH]c2C1.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
The InChIKey is VCXZEBSPOSHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate?
methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.69, 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-6-carboxylate is sourced from PubChem (CID 54595497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).