4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one

C18H19Cl2N3O5 — CID 12880057

IUPAC4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
SMILESCc1nn(C)c(OCC(=O)C(C)(C)CCl)c1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19Cl2N3O5/c1-10-15(16(25)12-6-5-11(20)7-13(12)23(26)27)17(22(4)21-10)28-8-14(24)18(2,3)9-19/h5-7H,8-9H2,1-4H3
InChIKeyFKYISBUPMPNUAG-UHFFFAOYSA-N
MW428.27 g/mol
LogP3.73
Rot. Bonds8

About 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one

4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one (PubChem CID 12880057) has the molecular formula C18H19Cl2N3O5 and a molecular weight of 428.27 g/mol. Its IUPAC name is 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
PubChem CID12880057
Molecular FormulaC18H19Cl2N3O5
Molecular Weight428.27 g/mol
Exact Mass427.07
IUPAC Name4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
SMILESCc1nn(C)c(OCC(=O)C(C)(C)CCl)c1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19Cl2N3O5/c1-10-15(16(25)12-6-5-11(20)7-13(12)23(26)27)17(22(4)21-10)28-8-14(24)18(2,3)9-19/h5-7H,8-9H2,1-4H3
InChIKeyFKYISBUPMPNUAG-UHFFFAOYSA-N
XLogP3.73
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
CID 54427636
5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 142739840
(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54005429
2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid
CID 175362233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
The IUPAC name of 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one (CID 12880057) is 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one is Cc1nn(C)c(OCC(=O)C(C)(C)CCl)c1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
The InChIKey is FKYISBUPMPNUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5/c1-10-15(16(25)12-6-5-11(20)7-13(12)23(26)27)17(22(4)21-10)28-8-14(24)18(2,3)9-19/h5-7H,8-9H2,1-4H3.
What are the key properties of 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one?
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one has a molecular weight of 428.27 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12880057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).