ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate

C14H22N2O2 — CID 146330889

IUPACethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate
SMILESCCOC(=O)C1(C)CCCc2c1n[nH]c2C(C)C
InChIInChI=1S/C14H22N2O2/c1-5-18-13(17)14(4)8-6-7-10-11(9(2)3)15-16-12(10)14/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyYAYSCJACCPLHCK-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.69
Rot. Bonds3

About ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate

ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate (PubChem CID 146330889) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate
PubChem CID146330889
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate
SMILESCCOC(=O)C1(C)CCCc2c1n[nH]c2C(C)C
InChIInChI=1S/C14H22N2O2/c1-5-18-13(17)14(4)8-6-7-10-11(9(2)3)15-16-12(10)14/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyYAYSCJACCPLHCK-UHFFFAOYSA-N
XLogP2.69
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate?
The IUPAC name of ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate (CID 146330889) is ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate is CCOC(=O)C1(C)CCCc2c1n[nH]c2C(C)C.
What is the InChIKey of ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate?
The InChIKey is YAYSCJACCPLHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-18-13(17)14(4)8-6-7-10-11(9(2)3)15-16-12(10)14/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate?
ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-propan-2-yl-2,4,5,6-tetrahydroindazole-7-carboxylate is sourced from PubChem (CID 146330889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).