3-pyrazol-1-ylazepane

C9H15N3 — CID 67517483

IUPAC3-pyrazol-1-ylazepane
SMILESc1cnn(C2CCCCNC2)c1
InChIInChI=1S/C9H15N3/c1-2-5-10-8-9(4-1)12-7-3-6-11-12/h3,6-7,9-10H,1-2,4-5,8H2
InChIKeyAQAVRTLPNHEJGF-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.20
Rot. Bonds1

About 3-pyrazol-1-ylazepane

3-pyrazol-1-ylazepane (PubChem CID 67517483) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-pyrazol-1-ylazepane.

Molecular Properties

Compound Name3-pyrazol-1-ylazepane
PubChem CID67517483
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-pyrazol-1-ylazepane
SMILESc1cnn(C2CCCCNC2)c1
InChIInChI=1S/C9H15N3/c1-2-5-10-8-9(4-1)12-7-3-6-11-12/h3,6-7,9-10H,1-2,4-5,8H2
InChIKeyAQAVRTLPNHEJGF-UHFFFAOYSA-N
XLogP1.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylazepane?
The IUPAC name of 3-pyrazol-1-ylazepane (CID 67517483) is 3-pyrazol-1-ylazepane.
What is the SMILES notation for 3-pyrazol-1-ylazepane?
The canonical SMILES for 3-pyrazol-1-ylazepane is c1cnn(C2CCCCNC2)c1.
What is the InChIKey of 3-pyrazol-1-ylazepane?
The InChIKey is AQAVRTLPNHEJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-5-10-8-9(4-1)12-7-3-6-11-12/h3,6-7,9-10H,1-2,4-5,8H2.
What are the key properties of 3-pyrazol-1-ylazepane?
3-pyrazol-1-ylazepane has a molecular weight of 165.24 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylazepane is sourced from PubChem (CID 67517483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).