N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine

C17H23N3 — CID 64984223

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)C1Cc2ccccc21
InChIInChI=1S/C17H23N3/c1-3-9-18-17(14-11-19-20(4-2)12-14)16-10-13-7-5-6-8-15(13)16/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3
InChIKeySKIAGSXZIBANHL-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.28
Rot. Bonds6

About N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 64984223) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID64984223
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)C1Cc2ccccc21
InChIInChI=1S/C17H23N3/c1-3-9-18-17(14-11-19-20(4-2)12-14)16-10-13-7-5-6-8-15(13)16/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3
InChIKeySKIAGSXZIBANHL-UHFFFAOYSA-N
XLogP3.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 64984224
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 64984075
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 64984270
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 64984371
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-propylpyrazol-4-yl)methanol
CID 64986776
N-[(1-ethylpyrazol-4-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330533
N-[(1-ethylpyrazol-4-yl)-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 79093371
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 105108762
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102647507
N-[1-(1-ethylpyrazol-4-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 104694884
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 64984458
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106645627

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (CID 64984223) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(CC)c1)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is SKIAGSXZIBANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-3-9-18-17(14-11-19-20(4-2)12-14)16-10-13-7-5-6-8-15(13)16/h5-8,11-12,16-18H,3-4,9-10H2,1-2H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 64984223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).