azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate

C13H19N3O3 — CID 90769172

IUPACazepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
SMILESO=C(ON1CCCCCC1)c1n[nH]c2c1COCC2
InChIInChI=1S/C13H19N3O3/c17-13(19-16-6-3-1-2-4-7-16)12-10-9-18-8-5-11(10)14-15-12/h1-9H2,(H,14,15)
InChIKeyWHQKHGXAOCBVHC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.43
Rot. Bonds2

About azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate

azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate (PubChem CID 90769172) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameazepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
PubChem CID90769172
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameazepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
SMILESO=C(ON1CCCCCC1)c1n[nH]c2c1COCC2
InChIInChI=1S/C13H19N3O3/c17-13(19-16-6-3-1-2-4-7-16)12-10-9-18-8-5-11(10)14-15-12/h1-9H2,(H,14,15)
InChIKeyWHQKHGXAOCBVHC-UHFFFAOYSA-N
XLogP1.43
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
The IUPAC name of azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate (CID 90769172) is azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate.
What is the SMILES notation for azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
The canonical SMILES for azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate is O=C(ON1CCCCCC1)c1n[nH]c2c1COCC2.
What is the InChIKey of azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
The InChIKey is WHQKHGXAOCBVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c17-13(19-16-6-3-1-2-4-7-16)12-10-9-18-8-5-11(10)14-15-12/h1-9H2,(H,14,15).
What are the key properties of azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate is sourced from PubChem (CID 90769172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).