3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C18H22FN3O2 — CID 136585619

IUPAC3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESC[C@@H]1[C@@H](c2cccc(F)c2)OCCN1Cc1n[nH]c2c1COCC2
InChIInChI=1S/C18H22FN3O2/c1-12-18(13-3-2-4-14(19)9-13)24-8-6-22(12)10-17-15-11-23-7-5-16(15)20-21-17/h2-4,9,12,18H,5-8,10-11H2,1H3,(H,20,21)/t12-,18+/m1/s1
InChIKeyZDOCZMZJRKHFTF-XIKOKIGWSA-N
MW331.39 g/mol
LogP2.58
Rot. Bonds3

About 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 136585619) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID136585619
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESC[C@@H]1[C@@H](c2cccc(F)c2)OCCN1Cc1n[nH]c2c1COCC2
InChIInChI=1S/C18H22FN3O2/c1-12-18(13-3-2-4-14(19)9-13)24-8-6-22(12)10-17-15-11-23-7-5-16(15)20-21-17/h2-4,9,12,18H,5-8,10-11H2,1H3,(H,20,21)/t12-,18+/m1/s1
InChIKeyZDOCZMZJRKHFTF-XIKOKIGWSA-N
XLogP2.58
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 136585619) is 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is C[C@@H]1[C@@H](c2cccc(F)c2)OCCN1Cc1n[nH]c2c1COCC2.
What is the InChIKey of 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is ZDOCZMZJRKHFTF-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-18(13-3-2-4-14(19)9-13)24-8-6-22(12)10-17-15-11-23-7-5-16(15)20-21-17/h2-4,9,12,18H,5-8,10-11H2,1H3,(H,20,21)/t12-,18+/m1/s1.
What are the key properties of 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 331.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 136585619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).