1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride

C12H18ClN3O2 — CID 177063240

IUPAC1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride
SMILESCc1nn(C)c2c1OC1(CCNCC1)CC2=O.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-8-11-10(15(2)14-8)9(16)7-12(17-11)3-5-13-6-4-12;/h13H,3-7H2,1-2H3;1H
InChIKeyMTRJLIJJSVROKY-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.24
Rot. Bonds

About 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride

1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride (PubChem CID 177063240) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride.

Molecular Properties

Compound Name1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride
PubChem CID177063240
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride
SMILESCc1nn(C)c2c1OC1(CCNCC1)CC2=O.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-8-11-10(15(2)14-8)9(16)7-12(17-11)3-5-13-6-4-12;/h13H,3-7H2,1-2H3;1H
InChIKeyMTRJLIJJSVROKY-UHFFFAOYSA-N
XLogP1.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride?
The IUPAC name of 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride (CID 177063240) is 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride.
What is the SMILES notation for 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride?
The canonical SMILES for 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride is Cc1nn(C)c2c1OC1(CCNCC1)CC2=O.Cl.
What is the InChIKey of 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride?
The InChIKey is MTRJLIJJSVROKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-8-11-10(15(2)14-8)9(16)7-12(17-11)3-5-13-6-4-12;/h13H,3-7H2,1-2H3;1H.
What are the key properties of 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride?
1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride is sourced from PubChem (CID 177063240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).