5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole

C16H27N3O2 — CID 129461187

IUPAC5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole
SMILESCOc1c([C@@H]2CCCN2C[C@H]2CCCCO2)c(C)nn1C
InChIInChI=1S/C16H27N3O2/c1-12-15(16(20-3)18(2)17-12)14-8-6-9-19(14)11-13-7-4-5-10-21-13/h13-14H,4-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyKXMKNEOZPANGHH-KGLIPLIRSA-N
MW293.41 g/mol
LogP2.44
Rot. Bonds4

About 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole

5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole (PubChem CID 129461187) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole.

Molecular Properties

Compound Name5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole
PubChem CID129461187
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole
SMILESCOc1c([C@@H]2CCCN2C[C@H]2CCCCO2)c(C)nn1C
InChIInChI=1S/C16H27N3O2/c1-12-15(16(20-3)18(2)17-12)14-8-6-9-19(14)11-13-7-4-5-10-21-13/h13-14H,4-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyKXMKNEOZPANGHH-KGLIPLIRSA-N
XLogP2.44
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole?
The IUPAC name of 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole (CID 129461187) is 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole.
What is the SMILES notation for 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole?
The canonical SMILES for 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole is COc1c([C@@H]2CCCN2C[C@H]2CCCCO2)c(C)nn1C.
What is the InChIKey of 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole?
The InChIKey is KXMKNEOZPANGHH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-15(16(20-3)18(2)17-12)14-8-6-9-19(14)11-13-7-4-5-10-21-13/h13-14H,4-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole?
5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole has a molecular weight of 293.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dimethyl-4-[(2S)-1-[[(2R)-oxan-2-yl]methyl]pyrrolidin-2-yl]pyrazole is sourced from PubChem (CID 129461187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).