methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C15H21N3O3 — CID 51075508

IUPACmethyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1cnn(C)c1
InChIInChI=1S/C15H21N3O3/c1-17-9-11(8-16-17)14(19)18-12-6-4-3-5-10(12)7-13(18)15(20)21-2/h8-10,12-13H,3-7H2,1-2H3
InChIKeyFBHKQZQPTQAVNP-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.37
Rot. Bonds2

About methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 51075508) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID51075508
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1cnn(C)c1
InChIInChI=1S/C15H21N3O3/c1-17-9-11(8-16-17)14(19)18-12-6-4-3-5-10(12)7-13(18)15(20)21-2/h8-10,12-13H,3-7H2,1-2H3
InChIKeyFBHKQZQPTQAVNP-UHFFFAOYSA-N
XLogP1.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 51075508) is methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1cnn(C)c1.
What is the InChIKey of methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is FBHKQZQPTQAVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-9-11(8-16-17)14(19)18-12-6-4-3-5-10(12)7-13(18)15(20)21-2/h8-10,12-13H,3-7H2,1-2H3.
What are the key properties of methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 51075508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).