3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H18N6O2 — CID 95796917

IUPAC3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC[C@@H](c1nnc2n1CCCCC2)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N6O2/c1-2-11(18-9-10(8-14-18)19(20)21)13-16-15-12-6-4-3-5-7-17(12)13/h8-9,11H,2-7H2,1H3/t11-/m0/s1
InChIKeyPBKKEKIWJHIQQO-NSHDSACASA-N
MW290.33 g/mol
LogP2.11
Rot. Bonds4

About 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 95796917) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID95796917
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC[C@@H](c1nnc2n1CCCCC2)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N6O2/c1-2-11(18-9-10(8-14-18)19(20)21)13-16-15-12-6-4-3-5-7-17(12)13/h8-9,11H,2-7H2,1H3/t11-/m0/s1
InChIKeyPBKKEKIWJHIQQO-NSHDSACASA-N
XLogP2.11
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 95796917) is 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC[C@@H](c1nnc2n1CCCCC2)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PBKKEKIWJHIQQO-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N6O2/c1-2-11(18-9-10(8-14-18)19(20)21)13-16-15-12-6-4-3-5-7-17(12)13/h8-9,11H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 290.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 95796917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).