(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol

C22H31FN2O5 — CID 143395732

IUPAC(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2c(O[C@H]3C[C@@H](O)C[C@@H](CO)O3)nn(C(C)C)c2C)c(F)c1
InChIInChI=1S/C22H31FN2O5/c1-5-28-17-7-6-15(20(23)11-17)8-19-14(4)25(13(2)3)24-22(19)30-21-10-16(27)9-18(12-26)29-21/h6-7,11,13,16,18,21,26-27H,5,8-10,12H2,1-4H3/t16-,18-,21-/m0/s1
InChIKeyGIMCPZCWEIXLGO-MDKPJZGXSA-N
MW422.50 g/mol
LogP3.14
Rot. Bonds8

About (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol

(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143395732) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
PubChem CID143395732
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Name(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2c(O[C@H]3C[C@@H](O)C[C@@H](CO)O3)nn(C(C)C)c2C)c(F)c1
InChIInChI=1S/C22H31FN2O5/c1-5-28-17-7-6-15(20(23)11-17)8-19-14(4)25(13(2)3)24-22(19)30-21-10-16(27)9-18(12-26)29-21/h6-7,11,13,16,18,21,26-27H,5,8-10,12H2,1-4H3/t16-,18-,21-/m0/s1
InChIKeyGIMCPZCWEIXLGO-MDKPJZGXSA-N
XLogP3.14
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol (CID 143395732) is (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol is CCOc1ccc(Cc2c(O[C@H]3C[C@@H](O)C[C@@H](CO)O3)nn(C(C)C)c2C)c(F)c1.
What is the InChIKey of (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is GIMCPZCWEIXLGO-MDKPJZGXSA-N. The full InChI is InChI=1S/C22H31FN2O5/c1-5-28-17-7-6-15(20(23)11-17)8-19-14(4)25(13(2)3)24-22(19)30-21-10-16(27)9-18(12-26)29-21/h6-7,11,13,16,18,21,26-27H,5,8-10,12H2,1-4H3/t16-,18-,21-/m0/s1.
What are the key properties of (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 422.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143395732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).