2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine

C17H23N3 — CID 105162731

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cc(C)nn1C
InChIInChI=1S/C17H23N3/c1-4-18-16(17-9-12(2)19-20(17)3)11-14-10-13-7-5-6-8-15(13)14/h5-9,14,16,18H,4,10-11H2,1-3H3
InChIKeyRSZFZLRCKMFDTL-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.11
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine (PubChem CID 105162731) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
PubChem CID105162731
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cc(C)nn1C
InChIInChI=1S/C17H23N3/c1-4-18-16(17-9-12(2)19-20(17)3)11-14-10-13-7-5-6-8-15(13)14/h5-9,14,16,18H,4,10-11H2,1-3H3
InChIKeyRSZFZLRCKMFDTL-UHFFFAOYSA-N
XLogP3.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
CID 105003365
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 105003608
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994032
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine (CID 105162731) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine is CCNC(CC1Cc2ccccc21)c1cc(C)nn1C.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine?
The InChIKey is RSZFZLRCKMFDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-4-18-16(17-9-12(2)19-20(17)3)11-14-10-13-7-5-6-8-15(13)14/h5-9,14,16,18H,4,10-11H2,1-3H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine has a molecular weight of 269.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine is sourced from PubChem (CID 105162731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).