2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol

C22H18ClF3N6O3 — CID 138463291

IUPAC2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol
SMILESCC(C)(CCn1ncc(-c2onc(-c3cccc(O)c3Cl)c2-c2ncccn2)c1C(F)(F)F)N=O
InChIInChI=1S/C22H18ClF3N6O3/c1-21(2,31-34)7-10-32-19(22(24,25)26)13(11-29-32)18-15(20-27-8-4-9-28-20)17(30-35-18)12-5-3-6-14(33)16(12)23/h3-6,8-9,11,33H,7,10H2,1-2H3
InChIKeyICLVWHBJNGZRIG-UHFFFAOYSA-N
MW506.87 g/mol
LogP5.97
Rot. Bonds7

About 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol

2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol (PubChem CID 138463291) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol.

Molecular Properties

Compound Name2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol
PubChem CID138463291
Molecular FormulaC22H18ClF3N6O3
Molecular Weight506.87 g/mol
Exact Mass506.11
IUPAC Name2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol
SMILESCC(C)(CCn1ncc(-c2onc(-c3cccc(O)c3Cl)c2-c2ncccn2)c1C(F)(F)F)N=O
InChIInChI=1S/C22H18ClF3N6O3/c1-21(2,31-34)7-10-32-19(22(24,25)26)13(11-29-32)18-15(20-27-8-4-9-28-20)17(30-35-18)12-5-3-6-14(33)16(12)23/h3-6,8-9,11,33H,7,10H2,1-2H3
InChIKeyICLVWHBJNGZRIG-UHFFFAOYSA-N
XLogP5.97
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Izumerogant
CID 154695807
4-[[3-(4-Chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol
CID 118970722
2-[[3-(4-Chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol
CID 118971560
3-(2-Chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 123867865
3-(2-Chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 123871164
4-[4-[3-(2-Chlorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 137549831
4-[4-[3-[2-Chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 137549853
1-[4-[3-(2-Chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 137549864
3-(2-Chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole
CID 138462939
3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole
CID 138462966
4-[4-[3-[2-Chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138462975
4-[4-[3-[2-Chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138462983

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol?
The IUPAC name of 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol (CID 138463291) is 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol.
What is the SMILES notation for 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol?
The canonical SMILES for 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol is CC(C)(CCn1ncc(-c2onc(-c3cccc(O)c3Cl)c2-c2ncccn2)c1C(F)(F)F)N=O.
What is the InChIKey of 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol?
The InChIKey is ICLVWHBJNGZRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c1-21(2,31-34)7-10-32-19(22(24,25)26)13(11-29-32)18-15(20-27-8-4-9-28-20)17(30-35-18)12-5-3-6-14(33)16(12)23/h3-6,8-9,11,33H,7,10H2,1-2H3.
What are the key properties of 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol?
2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol has a molecular weight of 506.87 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol is sourced from PubChem (CID 138463291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).