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1-[(4S)-azepan-4-yl]pyrazol-4-amine

C9H16N4 — CID 171834882

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(4S)-azepan-4-yl]pyrazol-4-amine
SMILESNc1cnn([C@H]2CCCNCC2)c1
InChIInChI=1S/C9H16N4/c10-8-6-12-13(7-8)9-2-1-4-11-5-3-9/h6-7,9,11H,1-5,10H2/t9-/m0/s1
InChIKeyCKEVVEGDSYGMTM-VIFPVBQESA-N
MW180.25 g/mol
LogP0.78
Rot. Bonds1

About 1-[(4S)-azepan-4-yl]pyrazol-4-amine

1-[(4S)-azepan-4-yl]pyrazol-4-amine (PubChem CID 171834882) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(4S)-azepan-4-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[(4S)-azepan-4-yl]pyrazol-4-amine
PubChem CID171834882
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-[(4S)-azepan-4-yl]pyrazol-4-amine
SMILESNc1cnn([C@H]2CCCNCC2)c1
InChIInChI=1S/C9H16N4/c10-8-6-12-13(7-8)9-2-1-4-11-5-3-9/h6-7,9,11H,1-5,10H2/t9-/m0/s1
InChIKeyCKEVVEGDSYGMTM-VIFPVBQESA-N
XLogP0.78
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-azepan-4-yl]pyrazol-4-amine?
The IUPAC name of 1-[(4S)-azepan-4-yl]pyrazol-4-amine (CID 171834882) is 1-[(4S)-azepan-4-yl]pyrazol-4-amine.
What is the SMILES notation for 1-[(4S)-azepan-4-yl]pyrazol-4-amine?
The canonical SMILES for 1-[(4S)-azepan-4-yl]pyrazol-4-amine is Nc1cnn([C@H]2CCCNCC2)c1.
What is the InChIKey of 1-[(4S)-azepan-4-yl]pyrazol-4-amine?
The InChIKey is CKEVVEGDSYGMTM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N4/c10-8-6-12-13(7-8)9-2-1-4-11-5-3-9/h6-7,9,11H,1-5,10H2/t9-/m0/s1.
What are the key properties of 1-[(4S)-azepan-4-yl]pyrazol-4-amine?
1-[(4S)-azepan-4-yl]pyrazol-4-amine has a molecular weight of 180.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-azepan-4-yl]pyrazol-4-amine is sourced from PubChem (CID 171834882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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