(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H21N5O — CID 125193007

IUPAC(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1ccnc1CN1C[C@H](n2cccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C15H21N5O/c1-18-8-6-16-14(18)11-19-10-13(20-7-3-5-17-20)15-12(19)4-2-9-21-15/h3,5-8,12-13,15H,2,4,9-11H2,1H3/t12-,13-,15+/m0/s1
InChIKeyFOIQETBNYQOKJE-KCQAQPDRSA-N
MW287.37 g/mol
LogP1.22
Rot. Bonds3

About (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 125193007) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID125193007
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1ccnc1CN1C[C@H](n2cccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C15H21N5O/c1-18-8-6-16-14(18)11-19-10-13(20-7-3-5-17-20)15-12(19)4-2-9-21-15/h3,5-8,12-13,15H,2,4,9-11H2,1H3/t12-,13-,15+/m0/s1
InChIKeyFOIQETBNYQOKJE-KCQAQPDRSA-N
XLogP1.22
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

4-[(1-Ethylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 53557687
4-[(1-Methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
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(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366340
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142297
1-[[(2S,4S)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyrazol-3-amine
CID 154767439
1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 91838622
(2S)-4-[(1-ethylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95277652
(2R)-4-[(1-ethylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95277654
(2S)-4-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95279265
(2R)-4-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95279266
(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366339
N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379090

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 125193007) is (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1ccnc1CN1C[C@H](n2cccn2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is FOIQETBNYQOKJE-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H21N5O/c1-18-8-6-16-14(18)11-19-10-13(20-7-3-5-17-20)15-12(19)4-2-9-21-15/h3,5-8,12-13,15H,2,4,9-11H2,1H3/t12-,13-,15+/m0/s1.
What are the key properties of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 287.37 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 125193007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).