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

C22H10Cl2F4N4OS — CID 176842442

IUPAC3-(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
SMILES[2H]c1nc(-c2c(-c3c(F)cccc3Cl)noc2-c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)sc1[2H]
InChIInChI=1S/C22H10Cl2F4N4OS/c23-11-3-1-4-12(9-11)32-20(22(26,27)28)13(10-30-32)19-17(21-29-7-8-34-21)18(31-33-19)16-14(24)5-2-6-15(16)25/h1-10H/i7D,8D
InChIKeyIGZPVVCVPFZDFC-QTQOOCSTSA-N
MW527.33 g/mol
LogP7.78
Rot. Bonds4

About 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

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 (PubChem CID 176842442) has the molecular formula C22H10Cl2F4N4OS and a molecular weight of 527.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID176842442
Molecular FormulaC22H10Cl2F4N4OS
Molecular Weight527.33 g/mol
Exact Mass526.00
IUPAC Name3-(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
SMILES[2H]c1nc(-c2c(-c3c(F)cccc3Cl)noc2-c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)sc1[2H]
InChIInChI=1S/C22H10Cl2F4N4OS/c23-11-3-1-4-12(9-11)32-20(22(26,27)28)13(10-30-32)19-17(21-29-7-8-34-21)18(31-33-19)16-14(24)5-2-6-15(16)25/h1-10H/i7D,8D
InChIKeyIGZPVVCVPFZDFC-QTQOOCSTSA-N
XLogP7.78
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-2,4,6-trideuteriophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole
CID 176842384
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
CID 176842434
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-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
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
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
CID 88850364
[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
3-(2-chloro-6-fluorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 141345530
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88850127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc(-c2c(-c3c(F)cccc3Cl)noc2-c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)sc1[2H].
What is the InChIKey of 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?
The InChIKey is IGZPVVCVPFZDFC-QTQOOCSTSA-N. The full InChI is InChI=1S/C22H10Cl2F4N4OS/c23-11-3-1-4-12(9-11)32-20(22(26,27)28)13(10-30-32)19-17(21-29-7-8-34-21)18(31-33-19)16-14(24)5-2-6-15(16)25/h1-10H/i7D,8D.
What are the key properties of 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?
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 has a molecular weight of 527.33 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4,5-dideuterio-1,3-thiazol-2-yl)-1,2-oxazole is sourced from PubChem (CID 176842442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).