ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

C13H20N2O2 — CID 118578638

IUPACethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)C1CCc2[nH]nc(C(C)C)c2C1
InChIInChI=1S/C13H20N2O2/c1-4-17-13(16)9-5-6-11-10(7-9)12(8(2)3)15-14-11/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyJLDNJHVJNNUKHM-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.20
Rot. Bonds3

About ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 118578638) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID118578638
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)C1CCc2[nH]nc(C(C)C)c2C1
InChIInChI=1S/C13H20N2O2/c1-4-17-13(16)9-5-6-11-10(7-9)12(8(2)3)15-14-11/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyJLDNJHVJNNUKHM-UHFFFAOYSA-N
XLogP2.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (CID 118578638) is ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)C1CCc2[nH]nc(C(C)C)c2C1.
What is the InChIKey of ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is JLDNJHVJNNUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-17-13(16)9-5-6-11-10(7-9)12(8(2)3)15-14-11/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 118578638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).