1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine

C9H11N3 — CID 53400251

IUPAC1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine
SMILESNc1ccn(C2=CCCC=C2)n1
InChIInChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h2,4-7H,1,3H2,(H2,10,11)
InChIKeyCKSVVTYFYLYBJN-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.66
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine

1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine (PubChem CID 53400251) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine
PubChem CID53400251
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine
SMILESNc1ccn(C2=CCCC=C2)n1
InChIInChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h2,4-7H,1,3H2,(H2,10,11)
InChIKeyCKSVVTYFYLYBJN-UHFFFAOYSA-N
XLogP1.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine (CID 53400251) is 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine is Nc1ccn(C2=CCCC=C2)n1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine?
The InChIKey is CKSVVTYFYLYBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h2,4-7H,1,3H2,(H2,10,11).
What are the key properties of 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine?
1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine has a molecular weight of 161.21 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-ylpyrazol-3-amine is sourced from PubChem (CID 53400251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).