N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine

C18H25N3 — CID 64984075

IUPACN-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(CC)c1)C1Cc2ccccc21
InChIInChI=1S/C18H25N3/c1-3-9-19-18(10-14-12-20-21(4-2)13-14)17-11-15-7-5-6-8-16(15)17/h5-8,12-13,17-19H,3-4,9-11H2,1-2H3
InChIKeyNHIBVYLDWATKAJ-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.15
Rot. Bonds7

About N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine

N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 64984075) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID64984075
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC NameN-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(CC)c1)C1Cc2ccccc21
InChIInChI=1S/C18H25N3/c1-3-9-19-18(10-14-12-20-21(4-2)13-14)17-11-15-7-5-6-8-16(15)17/h5-8,12-13,17-19H,3-4,9-11H2,1-2H3
InChIKeyNHIBVYLDWATKAJ-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine (CID 64984075) is N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cnn(CC)c1)C1Cc2ccccc21.
What is the InChIKey of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is NHIBVYLDWATKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-3-9-19-18(10-14-12-20-21(4-2)13-14)17-11-15-7-5-6-8-16(15)17/h5-8,12-13,17-19H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine?
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 283.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64984075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).