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

C22H22Cl2F2N4O4 — CID 118514737

IUPAC4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-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(C2CCCCC2)n1C
InChIInChI=1S/C22H22Cl2F2N4O4/c1-11-17(21(32)30(29(11)2)12-6-4-3-5-7-12)27-20(31)18-16(24)19(34-28-18)14-9-8-13(10-15(14)23)33-22(25)26/h8-10,12,22H,3-7H2,1-2H3,(H,27,31)
InChIKeySJNVWQOWHWQBSS-UHFFFAOYSA-N
MW515.34 g/mol
LogP5.82
Rot. Bonds6

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

4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide (PubChem CID 118514737) has the molecular formula C22H22Cl2F2N4O4 and a molecular weight of 515.34 g/mol. Its IUPAC name is 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-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-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
PubChem CID118514737
Molecular FormulaC22H22Cl2F2N4O4
Molecular Weight515.34 g/mol
Exact Mass514.10
IUPAC Name4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-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(C2CCCCC2)n1C
InChIInChI=1S/C22H22Cl2F2N4O4/c1-11-17(21(32)30(29(11)2)12-6-4-3-5-7-12)27-20(31)18-16(24)19(34-28-18)14-9-8-13(10-15(14)23)33-22(25)26/h8-10,12,22H,3-7H2,1-2H3,(H,27,31)
InChIKeySJNVWQOWHWQBSS-UHFFFAOYSA-N
XLogP5.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.34
LogP ≤ 55.82
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
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-cyclopropyl-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 118514696
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4-cyclopropyl-2-fluorophenyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118514746
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-formyl-4-methyl-1,2-oxazole-3-carboxamide
CID 118511079
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-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide
CID 118511022
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-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-(6-methyl-3,6-dihydro-2H-pyran-2-yl)-1,2-oxazole-3-carboxamide
CID 118511167
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[(2S,6S)-6-methyl-3,6-dihydro-2H-pyran-2-yl]-1,2-oxazole-3-carboxamide
CID 118511165
5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511028
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(3,3-dimethylbutyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511049
5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511065

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-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-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide (CID 118514737) is 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C2CCCCC2)n1C.
What is the InChIKey of 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is SJNVWQOWHWQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4O4/c1-11-17(21(32)30(29(11)2)12-6-4-3-5-7-12)27-20(31)18-16(24)19(34-28-18)14-9-8-13(10-15(14)23)33-22(25)26/h8-10,12,22H,3-7H2,1-2H3,(H,27,31).
What are the key properties of 4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide?
4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 515.34 g/mol, XLogP of 5.82, 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-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118514737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).