6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C24H21ClF3N5O3 — CID 138517130

IUPAC6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCn1ncc(-c2cccc(Cl)c2)c1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1
InChIInChI=1S/C24H21ClF3N5O3/c1-32-23(15(9-29-32)12-3-2-4-14(25)5-12)20-8-19(24(35)21(11-34)36-20)33-10-18(30-31-33)13-6-16(26)22(28)17(27)7-13/h2-7,9-10,19-21,24,34-35H,8,11H2,1H3
InChIKeyZZWODECHPTUHCQ-UHFFFAOYSA-N
MW519.91 g/mol
LogP3.84
Rot. Bonds5

About 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138517130) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID138517130
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC Name6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCn1ncc(-c2cccc(Cl)c2)c1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1
InChIInChI=1S/C24H21ClF3N5O3/c1-32-23(15(9-29-32)12-3-2-4-14(25)5-12)20-8-19(24(35)21(11-34)36-20)33-10-18(30-31-33)13-6-16(26)22(28)17(27)7-13/h2-7,9-10,19-21,24,34-35H,8,11H2,1H3
InChIKeyZZWODECHPTUHCQ-UHFFFAOYSA-N
XLogP3.84
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552402
6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516469
6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552321
(2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505830
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552390
6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552480
2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552436
6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552290
2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552503
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552594
2-(hydroxymethyl)-6-(4-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552641

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138517130) is 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is Cn1ncc(-c2cccc(Cl)c2)c1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1.
What is the InChIKey of 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is ZZWODECHPTUHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-32-23(15(9-29-32)12-3-2-4-14(25)5-12)20-8-19(24(35)21(11-34)36-20)33-10-18(30-31-33)13-6-16(26)22(28)17(27)7-13/h2-7,9-10,19-21,24,34-35H,8,11H2,1H3.
What are the key properties of 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 519.91 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138517130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).