4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide

C23H25Cl2F3N4O4 — CID 144959619

IUPAC4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCC(CC)n1c(=O)c(NC(=O)c2noc(-c3ccc(OC(F)(F)F)cc3Cl)c2Cl)c(C)n1C
InChIInChI=1S/C23H25Cl2F3N4O4/c1-5-7-8-13(6-2)32-22(34)18(12(3)31(32)4)29-21(33)19-17(25)20(36-30-19)15-10-9-14(11-16(15)24)35-23(26,27)28/h9-11,13H,5-8H2,1-4H3,(H,29,33)
InChIKeyYABJKLCSPSMRFL-UHFFFAOYSA-N
MW549.38 g/mol
LogP6.75
Rot. Bonds9

About 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide

4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide (PubChem CID 144959619) has the molecular formula C23H25Cl2F3N4O4 and a molecular weight of 549.38 g/mol. Its IUPAC name is 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
PubChem CID144959619
Molecular FormulaC23H25Cl2F3N4O4
Molecular Weight549.38 g/mol
Exact Mass548.12
IUPAC Name4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCC(CC)n1c(=O)c(NC(=O)c2noc(-c3ccc(OC(F)(F)F)cc3Cl)c2Cl)c(C)n1C
InChIInChI=1S/C23H25Cl2F3N4O4/c1-5-7-8-13(6-2)32-22(34)18(12(3)31(32)4)29-21(33)19-17(25)20(36-30-19)15-10-9-14(11-16(15)24)35-23(26,27)28/h9-11,13H,5-8H2,1-4H3,(H,29,33)
InChIKeyYABJKLCSPSMRFL-UHFFFAOYSA-N
XLogP6.75
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 118514759
4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 118514737
4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 125490699
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
CID 10275036
5-(2-chloro-4-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-4-methyl-1,2-oxazole-3-carboxamide
CID 118514742
N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-(4-methoxy-2-methylphenyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118514750
N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 118514650
2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 68527055
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
N-[1,5-dimethyl-2-(3-methylphenyl)-3-oxopyrazol-4-yl]-12-methoxy-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 118514614
5-(2-chloro-4-methoxyphenyl)-4-ethyl-1,2-oxazole-3-carboxylic acid
CID 118514715
8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(2R)-1-methoxybutan-2-yl]-2-methylpyrido[2,3-b]pyrazin-3-one
CID 11744040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide (CID 144959619) is 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide is CCCCC(CC)n1c(=O)c(NC(=O)c2noc(-c3ccc(OC(F)(F)F)cc3Cl)c2Cl)c(C)n1C.
What is the InChIKey of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is YABJKLCSPSMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F3N4O4/c1-5-7-8-13(6-2)32-22(34)18(12(3)31(32)4)29-21(33)19-17(25)20(36-30-19)15-10-9-14(11-16(15)24)35-23(26,27)28/h9-11,13H,5-8H2,1-4H3,(H,29,33).
What are the key properties of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide?
4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 549.38 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 144959619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).