(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C17H19Cl2FN2O5 — CID 142905629

IUPAC(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1[nH]nc(OC2OC(CO)C(F)[C@H](O)C2O)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2FN2O5/c1-7-10(4-8-2-3-9(18)5-11(8)19)16(22-21-7)27-17-15(25)14(24)13(20)12(6-23)26-17/h2-3,5,12-15,17,23-25H,4,6H2,1H3,(H,21,22)/t12?,13?,14-,15?,17?/m0/s1
InChIKeyWNDCKHFKWNXWAN-DJXCBJAISA-N
MW421.25 g/mol
LogP1.77
Rot. Bonds5

About (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 142905629) has the molecular formula C17H19Cl2FN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID142905629
Molecular FormulaC17H19Cl2FN2O5
Molecular Weight421.25 g/mol
Exact Mass420.07
IUPAC Name(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1[nH]nc(OC2OC(CO)C(F)[C@H](O)C2O)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2FN2O5/c1-7-10(4-8-2-3-9(18)5-11(8)19)16(22-21-7)27-17-15(25)14(24)13(20)12(6-23)26-17/h2-3,5,12-15,17,23-25H,4,6H2,1H3,(H,21,22)/t12?,13?,14-,15?,17?/m0/s1
InChIKeyWNDCKHFKWNXWAN-DJXCBJAISA-N
XLogP1.77
TPSA107.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-[[4-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 163671801
5-fluoro-6-(hydroxymethyl)-2-[(5-methyl-1H-pyrazol-3-yl)oxy]oxane-3,4-diol
CID 91209426
2-[4-[(4-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533885
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
CID 163562835
N-(2-amino-2-oxoethyl)-4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
CID 58951997
(2S,3R,4S,5R,6R)-2-[[4-[[4-[3-(1,3-dihydroxypropan-2-ylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098777
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[[4-[3-(3-hydroxypropylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 151326799
(3R,4S,5S,6R)-2-[[4-[[2-[(3-fluorophenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91551061
(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71022668
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide
CID 68538969

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 142905629) is (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is Cc1[nH]nc(OC2OC(CO)C(F)[C@H](O)C2O)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is WNDCKHFKWNXWAN-DJXCBJAISA-N. The full InChI is InChI=1S/C17H19Cl2FN2O5/c1-7-10(4-8-2-3-9(18)5-11(8)19)16(22-21-7)27-17-15(25)14(24)13(20)12(6-23)26-17/h2-3,5,12-15,17,23-25H,4,6H2,1H3,(H,21,22)/t12?,13?,14-,15?,17?/m0/s1.
What are the key properties of (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
(4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 421.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[4-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 142905629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).