(5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

C13H21N3O — CID 131642729

IUPAC(5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@H]1CC2CC1CN2Cc1cnn(C)c1
InChIInChI=1S/C13H21N3O/c1-3-17-13-5-12-4-11(13)9-16(12)8-10-6-14-15(2)7-10/h6-7,11-13H,3-5,8-9H2,1-2H3/t11?,12?,13-/m0/s1
InChIKeyZCAULSVFLKRSLO-BPCQOVAHSA-N
MW235.33 g/mol
LogP1.42
Rot. Bonds4

About (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

(5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 131642729) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID131642729
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@H]1CC2CC1CN2Cc1cnn(C)c1
InChIInChI=1S/C13H21N3O/c1-3-17-13-5-12-4-11(13)9-16(12)8-10-6-14-15(2)7-10/h6-7,11-13H,3-5,8-9H2,1-2H3/t11?,12?,13-/m0/s1
InChIKeyZCAULSVFLKRSLO-BPCQOVAHSA-N
XLogP1.42
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxy-2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptane
CID 167291921
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 95332281
2-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128990564
(8R)-3-(ethoxymethyl)-8-methyl-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97421879
[4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 122360339
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
CID 142326672
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
ethane;4-ethyl-1-methylpyrazole
CID 143829284
N,N-dimethyl-2-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide
CID 131641887
2-[[(4aR,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 98815906
(7R)-7-(ethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381865

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane (CID 131642729) is (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane is CCO[C@H]1CC2CC1CN2Cc1cnn(C)c1.
What is the InChIKey of (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is ZCAULSVFLKRSLO-BPCQOVAHSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-17-13-5-12-4-11(13)9-16(12)8-10-6-14-15(2)7-10/h6-7,11-13H,3-5,8-9H2,1-2H3/t11?,12?,13-/m0/s1.
What are the key properties of (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
(5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 235.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131642729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).