(3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane

C20H31N3O — CID 164629505

IUPAC(3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane
SMILESc1cn(C2CCCC2)nc1CN1CC2(CCC2)[C@@H]1C1CCOCC1
InChIInChI=1S/C20H31N3O/c1-2-5-18(4-1)23-11-6-17(21-23)14-22-15-20(9-3-10-20)19(22)16-7-12-24-13-8-16/h6,11,16,18-19H,1-5,7-10,12-15H2/t19-/m0/s1
InChIKeyHZCWWPDUDNDFFY-IBGZPJMESA-N
MW329.49 g/mol
LogP3.78
Rot. Bonds4

About (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane

(3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane (PubChem CID 164629505) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name(3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane
PubChem CID164629505
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane
SMILESc1cn(C2CCCC2)nc1CN1CC2(CCC2)[C@@H]1C1CCOCC1
InChIInChI=1S/C20H31N3O/c1-2-5-18(4-1)23-11-6-17(21-23)14-22-15-20(9-3-10-20)19(22)16-7-12-24-13-8-16/h6,11,16,18-19H,1-5,7-10,12-15H2/t19-/m0/s1
InChIKeyHZCWWPDUDNDFFY-IBGZPJMESA-N
XLogP3.78
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane with MolForge

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Related Compounds

2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
CID 91829921
1-[[1-(2-Methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazole
CID 89498327
N-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
CID 118963075
N-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N-methylpropan-1-amine
CID 145047772
N-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N-methylpropan-1-amine;molecular hydrogen
CID 145047906
N-[[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-N-methylbutan-1-amine
CID 153128827
N-methyl-N-[[2-(1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]butan-1-amine
CID 158747061
N-methyl-N-[[2-(2-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]butan-1-amine
CID 159746458
N-methyl-N-[[2-(3-oxaspiro[5.5]undecan-9-yl)pyrazol-3-yl]methyl]butan-1-amine
CID 160612199
2-[1-[(1-Cyclopentylpyrazol-3-yl)methyl]piperidin-3-yl]ethanol
CID 64779852
N-[(1-cyclopentylpyrazol-3-yl)methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 75472060
3-ethoxy-N-[(1-methylpyrazol-3-yl)methyl]spiro[3.4]octan-1-amine
CID 79033180

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane?
The IUPAC name of (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane (CID 164629505) is (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane?
The canonical SMILES for (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane is c1cn(C2CCCC2)nc1CN1CC2(CCC2)[C@@H]1C1CCOCC1.
What is the InChIKey of (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane?
The InChIKey is HZCWWPDUDNDFFY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31N3O/c1-2-5-18(4-1)23-11-6-17(21-23)14-22-15-20(9-3-10-20)19(22)16-7-12-24-13-8-16/h6,11,16,18-19H,1-5,7-10,12-15H2/t19-/m0/s1.
What are the key properties of (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane?
(3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane has a molecular weight of 329.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3-(oxan-4-yl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 164629505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).