(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine

C22H31N3O — CID 155910754

IUPAC(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine
SMILESCCCC[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)C[C@H](C2CC2)O1
InChIInChI=1S/C22H31N3O/c1-2-3-9-21-16-24(17-22(26-21)20-10-11-20)13-19-12-23-25(15-19)14-18-7-5-4-6-8-18/h4-8,12,15,20-22H,2-3,9-11,13-14,16-17H2,1H3/t21-,22-/m1/s1
InChIKeyYMQFHJVTXKBSSV-FGZHOGPDSA-N
MW353.51 g/mol
LogP4.10
Rot. Bonds8

About (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine

(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine (PubChem CID 155910754) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine
PubChem CID155910754
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine
SMILESCCCC[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)C[C@H](C2CC2)O1
InChIInChI=1S/C22H31N3O/c1-2-3-9-21-16-24(17-22(26-21)20-10-11-20)13-19-12-23-25(15-19)14-18-7-5-4-6-8-18/h4-8,12,15,20-22H,2-3,9-11,13-14,16-17H2,1H3/t21-,22-/m1/s1
InChIKeyYMQFHJVTXKBSSV-FGZHOGPDSA-N
XLogP4.10
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,6S)-4-benzyl-6-cyclopropylmorpholin-2-yl]methanol
CID 139343303
(2R,6S)-2-butyl-4-[2-(4-chloropyrazol-1-yl)ethyl]-6-cyclopropylmorpholine
CID 155504536
3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile
CID 155911180
1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole
CID 167856271
(2R,6S)-2-butyl-4-[(1-methylpyrazol-4-yl)methyl]-6-propan-2-ylmorpholine
CID 155914174
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
N-[(1-benzylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
CID 95758654
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144146
3-(1-benzylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62717965
1-[1-[(1-benzylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967671

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine?
The IUPAC name of (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine (CID 155910754) is (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine.
What is the SMILES notation for (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine?
The canonical SMILES for (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine is CCCC[C@@H]1CN(Cc2cnn(Cc3ccccc3)c2)C[C@H](C2CC2)O1.
What is the InChIKey of (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine?
The InChIKey is YMQFHJVTXKBSSV-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H31N3O/c1-2-3-9-21-16-24(17-22(26-21)20-10-11-20)13-19-12-23-25(15-19)14-18-7-5-4-6-8-18/h4-8,12,15,20-22H,2-3,9-11,13-14,16-17H2,1H3/t21-,22-/m1/s1.
What are the key properties of (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine?
(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine has a molecular weight of 353.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine is sourced from PubChem (CID 155910754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).