5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine

C13H15N3 — CID 66396321

IUPAC5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine
SMILESCc1c(C2Cc3ccccc32)nn(C)c1N
InChIInChI=1S/C13H15N3/c1-8-12(15-16(2)13(8)14)11-7-9-5-3-4-6-10(9)11/h3-6,11H,7,14H2,1-2H3
InChIKeyRRUKUCSBFYWOEW-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.00
Rot. Bonds1

About 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine

5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine (PubChem CID 66396321) 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)-2,4-dimethylpyrazol-3-amine.

Molecular Properties

Compound Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine
PubChem CID66396321
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine
SMILESCc1c(C2Cc3ccccc32)nn(C)c1N
InChIInChI=1S/C13H15N3/c1-8-12(15-16(2)13(8)14)11-7-9-5-3-4-6-10(9)11/h3-6,11H,7,14H2,1-2H3
InChIKeyRRUKUCSBFYWOEW-UHFFFAOYSA-N
XLogP2.00
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine?
The IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine (CID 66396321) is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine.
What is the SMILES notation for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine?
The canonical SMILES for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine is Cc1c(C2Cc3ccccc32)nn(C)c1N.
What is the InChIKey of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine?
The InChIKey is RRUKUCSBFYWOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-8-12(15-16(2)13(8)14)11-7-9-5-3-4-6-10(9)11/h3-6,11H,7,14H2,1-2H3.
What are the key properties of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine?
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine has a molecular weight of 213.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,4-dimethylpyrazol-3-amine is sourced from PubChem (CID 66396321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).