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

C22H15Cl2F3N4O4 — CID 118514759

IUPAC4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2noc(-c3ccc(OC(F)F)cc3Cl)c2Cl)c(=O)n(-c2ccccc2F)n1C
InChIInChI=1S/C22H15Cl2F3N4O4/c1-10-17(21(33)31(30(10)2)15-6-4-3-5-14(15)25)28-20(32)18-16(24)19(35-29-18)12-8-7-11(9-13(12)23)34-22(26)27/h3-9,22H,1-2H3,(H,28,32)
InChIKeyRUEIFTFZPAPYRV-UHFFFAOYSA-N
MW527.29 g/mol
LogP5.44
Rot. Bonds6

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

4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118514759) has the molecular formula C22H15Cl2F3N4O4 and a molecular weight of 527.29 g/mol. Its IUPAC name is 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID118514759
Molecular FormulaC22H15Cl2F3N4O4
Molecular Weight527.29 g/mol
Exact Mass526.04
IUPAC Name4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2noc(-c3ccc(OC(F)F)cc3Cl)c2Cl)c(=O)n(-c2ccccc2F)n1C
InChIInChI=1S/C22H15Cl2F3N4O4/c1-10-17(21(33)31(30(10)2)15-6-4-3-5-14(15)25)28-20(32)18-16(24)19(35-29-18)12-8-7-11(9-13(12)23)34-22(26)27/h3-9,22H,1-2H3,(H,28,32)
InChIKeyRUEIFTFZPAPYRV-UHFFFAOYSA-N
XLogP5.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.29
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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
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
N-[4-(difluoromethoxy)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9084555
4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 125490699
N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437170
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
methyl 3-chloro-6-[2-chloro-4-(difluoromethoxy)phenyl]-5-fluoropyridine-2-carboxylate
CID 142574195
4-[[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2-oxazol-3-yl]-hydroxymethyl]amino]-2-(2-fluorophenyl)-1,5-dimethylpyrazol-3-one
CID 123149991
N-[1-(4-ethylphenyl)-2,3-dimethyl-5-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 126715948

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide is Cc1c(NC(=O)c2noc(-c3ccc(OC(F)F)cc3Cl)c2Cl)c(=O)n(-c2ccccc2F)n1C.
What is the InChIKey of 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is RUEIFTFZPAPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O4/c1-10-17(21(33)31(30(10)2)15-6-4-3-5-14(15)25)28-20(32)18-16(24)19(35-29-18)12-8-7-11(9-13(12)23)34-22(26)27/h3-9,22H,1-2H3,(H,28,32).
What are the key properties of 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide?
4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 527.29 g/mol, XLogP of 5.44, 6 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-(difluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118514759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).