cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate

C17H25N3O3 — CID 136573515

IUPACcyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate
SMILESO=C(OCC1CCCCC1)N1CC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C17H25N3O3/c21-17(23-10-12-4-2-1-3-5-12)20-8-13(9-20)16-14-11-22-7-6-15(14)18-19-16/h12-13H,1-11H2,(H,18,19)
InChIKeyYRCPYHXXXDZMAO-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.60
Rot. Bonds3

About cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate

cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate (PubChem CID 136573515) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate
PubChem CID136573515
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namecyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate
SMILESO=C(OCC1CCCCC1)N1CC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C17H25N3O3/c21-17(23-10-12-4-2-1-3-5-12)20-8-13(9-20)16-14-11-22-7-6-15(14)18-19-16/h12-13H,1-11H2,(H,18,19)
InChIKeyYRCPYHXXXDZMAO-UHFFFAOYSA-N
XLogP2.60
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate?
The IUPAC name of cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate (CID 136573515) is cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate?
The canonical SMILES for cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate is O=C(OCC1CCCCC1)N1CC(c2n[nH]c3c2COCC3)C1.
What is the InChIKey of cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate?
The InChIKey is YRCPYHXXXDZMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-17(23-10-12-4-2-1-3-5-12)20-8-13(9-20)16-14-11-22-7-6-15(14)18-19-16/h12-13H,1-11H2,(H,18,19).
What are the key properties of cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate?
cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 136573515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).