3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole

C21H13Cl2F4N3O2 — CID 176842434

IUPAC3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
SMILES[2H]C([2H])([2H])OC([2H])([2H])c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H13Cl2F4N3O2/c1-31-10-14-18(17-15(23)6-3-7-16(17)24)29-32-19(14)13-9-28-30(20(13)21(25,26)27)12-5-2-4-11(22)8-12/h2-9H,10H2,1H3/i1D3,10D2
InChIKeyNQMFMLMOUNDTGD-NJFDCKJNSA-N
MW491.28 g/mol
LogP6.81
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole

3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole (PubChem CID 176842434) has the molecular formula C21H13Cl2F4N3O2 and a molecular weight of 491.28 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
PubChem CID176842434
Molecular FormulaC21H13Cl2F4N3O2
Molecular Weight491.28 g/mol
Exact Mass490.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
SMILES[2H]C([2H])([2H])OC([2H])([2H])c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H13Cl2F4N3O2/c1-31-10-14-18(17-15(23)6-3-7-16(17)24)29-32-19(14)13-9-28-30(20(13)21(25,26)27)12-5-2-4-11(22)8-12/h2-9H,10H2,1H3/i1D3,10D2
InChIKeyNQMFMLMOUNDTGD-NJFDCKJNSA-N
XLogP6.81
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.28
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123150787
3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-(4,5-dideuterio-1,3-thiazol-2-yl)-1,2-oxazole
CID 176842442
3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
CID 169239013
5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 123415620
3-(2-chloro-6-fluorophenyl)-N-diazenyl-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 137037060
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123421303
(2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154695840
1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 142541253
4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 152642068
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-[3-(4-chlorophenyl)-4-methoxycarbonyl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 86668513

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole (CID 176842434) is 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole is [2H]C([2H])([2H])OC([2H])([2H])c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole?
The InChIKey is NQMFMLMOUNDTGD-NJFDCKJNSA-N. The full InChI is InChI=1S/C21H13Cl2F4N3O2/c1-31-10-14-18(17-15(23)6-3-7-16(17)24)29-32-19(14)13-9-28-30(20(13)21(25,26)27)12-5-2-4-11(22)8-12/h2-9H,10H2,1H3/i1D3,10D2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole?
3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole has a molecular weight of 491.28 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole is sourced from PubChem (CID 176842434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).