4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole

C49H52F2N2O7 — CID 143401118

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
SMILESCOc1cc(F)c(Cc2c(OC3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(F)c1
InChIInChI=1S/C49H52F2N2O7/c1-33(2)53-34(3)40(27-41-42(50)25-39(54-4)26-43(41)51)48(52-53)60-49-47(58-31-38-23-15-8-16-24-38)46(57-30-37-21-13-7-14-22-37)45(56-29-36-19-11-6-12-20-36)44(59-49)32-55-28-35-17-9-5-10-18-35/h5-26,33,44-47,49H,27-32H2,1-4H3/t44-,45-,46+,47-,49?/m1/s1
InChIKeyWCPVJFGYVVJZMA-ONQBCLFXSA-N
MW818.96 g/mol
LogP9.73
Rot. Bonds19

About 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole (PubChem CID 143401118) has the molecular formula C49H52F2N2O7 and a molecular weight of 818.96 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
PubChem CID143401118
Molecular FormulaC49H52F2N2O7
Molecular Weight818.96 g/mol
Exact Mass818.37
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
SMILESCOc1cc(F)c(Cc2c(OC3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(F)c1
InChIInChI=1S/C49H52F2N2O7/c1-33(2)53-34(3)40(27-41-42(50)25-39(54-4)26-43(41)51)48(52-53)60-49-47(58-31-38-23-15-8-16-24-38)46(57-30-37-21-13-7-14-22-37)45(56-29-36-19-11-6-12-20-36)44(59-49)32-55-28-35-17-9-5-10-18-35/h5-26,33,44-47,49H,27-32H2,1-4H3/t44-,45-,46+,47-,49?/m1/s1
InChIKeyWCPVJFGYVVJZMA-ONQBCLFXSA-N
XLogP9.73
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole with MolForge

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Related Compounds

4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
CID 58836586
(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87572240
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 15981306
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole (CID 143401118) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole is COc1cc(F)c(Cc2c(OC3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
The InChIKey is WCPVJFGYVVJZMA-ONQBCLFXSA-N. The full InChI is InChI=1S/C49H52F2N2O7/c1-33(2)53-34(3)40(27-41-42(50)25-39(54-4)26-43(41)51)48(52-53)60-49-47(58-31-38-23-15-8-16-24-38)46(57-30-37-21-13-7-14-22-37)45(56-29-36-19-11-6-12-20-36)44(59-49)32-55-28-35-17-9-5-10-18-35/h5-26,33,44-47,49H,27-32H2,1-4H3/t44-,45-,46+,47-,49?/m1/s1.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole has a molecular weight of 818.96 g/mol, XLogP of 9.73, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole is sourced from PubChem (CID 143401118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).