5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine

C9H13N3 — CID 135233197

IUPAC5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine
SMILESNC1=CC=CC(C2C=NNC2)C1
InChIInChI=1S/C9H13N3/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-3,5,7-8,12H,4,6,10H2
InChIKeyXMIXTQXYFBJGSV-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.61
Rot. Bonds1

About 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine

5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 135233197) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine
PubChem CID135233197
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine
SMILESNC1=CC=CC(C2C=NNC2)C1
InChIInChI=1S/C9H13N3/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-3,5,7-8,12H,4,6,10H2
InChIKeyXMIXTQXYFBJGSV-UHFFFAOYSA-N
XLogP0.61
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine (CID 135233197) is 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine is NC1=CC=CC(C2C=NNC2)C1.
What is the InChIKey of 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is XMIXTQXYFBJGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-3,5,7-8,12H,4,6,10H2.
What are the key properties of 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine?
5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 163.22 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 135233197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).