(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol

C13H23N3O3 — CID 155982635

IUPAC(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol
SMILESCO[C@@H]1COC[C@@H](CNCc2cn(C)nc2C)[C@@H]1O
InChIInChI=1S/C13H23N3O3/c1-9-10(6-16(2)15-9)4-14-5-11-7-19-8-12(18-3)13(11)17/h6,11-14,17H,4-5,7-8H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyUKWNYPIJWLNTOB-UPJWGTAASA-N
MW269.34 g/mol
LogP-0.16
Rot. Bonds5

About (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol

(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol (PubChem CID 155982635) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol.

Molecular Properties

Compound Name(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol
PubChem CID155982635
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol
SMILESCO[C@@H]1COC[C@@H](CNCc2cn(C)nc2C)[C@@H]1O
InChIInChI=1S/C13H23N3O3/c1-9-10(6-16(2)15-9)4-14-5-11-7-19-8-12(18-3)13(11)17/h6,11-14,17H,4-5,7-8H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyUKWNYPIJWLNTOB-UPJWGTAASA-N
XLogP-0.16
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol with MolForge

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107416867
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249547
(1S,3R,4R)-3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155498362
1-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpentan-2-ol
CID 115767901
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 112705319
N-(cyanomethyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetamide
CID 112669044
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103851501
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
1-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990390

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
The IUPAC name of (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol (CID 155982635) is (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol.
What is the SMILES notation for (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
The canonical SMILES for (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol is CO[C@@H]1COC[C@@H](CNCc2cn(C)nc2C)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
The InChIKey is UKWNYPIJWLNTOB-UPJWGTAASA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9-10(6-16(2)15-9)4-14-5-11-7-19-8-12(18-3)13(11)17/h6,11-14,17H,4-5,7-8H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol?
(3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol has a molecular weight of 269.34 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-5-methoxyoxan-4-ol is sourced from PubChem (CID 155982635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).