5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine

C13H15N3 — CID 66396906

IUPAC5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine
SMILESCCc1c(N)n[nH]c1C1Cc2ccccc21
InChIInChI=1S/C13H15N3/c1-2-9-12(15-16-13(9)14)11-7-8-5-3-4-6-10(8)11/h3-6,11H,2,7H2,1H3,(H3,14,15,16)
InChIKeyWYGFJYGSJUIXTC-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.24
Rot. Bonds2

About 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine

5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine (PubChem CID 66396906) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine
PubChem CID66396906
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine
SMILESCCc1c(N)n[nH]c1C1Cc2ccccc21
InChIInChI=1S/C13H15N3/c1-2-9-12(15-16-13(9)14)11-7-8-5-3-4-6-10(8)11/h3-6,11H,2,7H2,1H3,(H3,14,15,16)
InChIKeyWYGFJYGSJUIXTC-UHFFFAOYSA-N
XLogP2.24
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine?
The IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine (CID 66396906) is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine?
The canonical SMILES for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine is CCc1c(N)n[nH]c1C1Cc2ccccc21.
What is the InChIKey of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine?
The InChIKey is WYGFJYGSJUIXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-9-12(15-16-13(9)14)11-7-8-5-3-4-6-10(8)11/h3-6,11H,2,7H2,1H3,(H3,14,15,16).
What are the key properties of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine?
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine has a molecular weight of 213.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1H-pyrazol-3-amine is sourced from PubChem (CID 66396906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).