5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

C17H15Cl2N5O4 — CID 19282655

IUPAC5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2N5O4/c1-9-16(24(26)27)10(2)23(21-9)6-5-20-17(25)14-8-15(28-22-14)12-4-3-11(18)7-13(12)19/h3-4,7-8H,5-6H2,1-2H3,(H,20,25)
InChIKeyYFBMRPFNJJJKPM-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.80
Rot. Bonds6

About 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 19282655) has the molecular formula C17H15Cl2N5O4 and a molecular weight of 424.24 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
PubChem CID19282655
Molecular FormulaC17H15Cl2N5O4
Molecular Weight424.24 g/mol
Exact Mass423.05
IUPAC Name5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2N5O4/c1-9-16(24(26)27)10(2)23(21-9)6-5-20-17(25)14-8-15(28-22-14)12-4-3-11(18)7-13(12)19/h3-4,7-8H,5-6H2,1-2H3,(H,20,25)
InChIKeyYFBMRPFNJJJKPM-UHFFFAOYSA-N
XLogP3.80
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
CID 19330175
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
CID 19329963
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19282026
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282657
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
5-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19330947
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
CID 19335620
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19282025
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide (CID 19282655) is 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide is Cc1nn(CCNC(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is YFBMRPFNJJJKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O4/c1-9-16(24(26)27)10(2)23(21-9)6-5-20-17(25)14-8-15(28-22-14)12-4-3-11(18)7-13(12)19/h3-4,7-8H,5-6H2,1-2H3,(H,20,25).
What are the key properties of 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide?
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 424.24 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19282655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).