2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid

C18H13ClFN3O6S — CID 175362233

IUPAC2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid
SMILESCc1nn(C)c(-c2cc([N+](=O)[O-])ccc2S(=O)(=O)O)c1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClFN3O6S/c1-9-16(18(24)12-5-3-10(19)7-14(12)20)17(22(2)21-9)13-8-11(23(25)26)4-6-15(13)30(27,28)29/h3-8H,1-2H3,(H,27,28,29)
InChIKeyYPRSUKCPFGXSGS-UHFFFAOYSA-N
MW453.84 g/mol
LogP3.57
Rot. Bonds5

About 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid

2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid (PubChem CID 175362233) has the molecular formula C18H13ClFN3O6S and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid
PubChem CID175362233
Molecular FormulaC18H13ClFN3O6S
Molecular Weight453.84 g/mol
Exact Mass453.02
IUPAC Name2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid
SMILESCc1nn(C)c(-c2cc([N+](=O)[O-])ccc2S(=O)(=O)O)c1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClFN3O6S/c1-9-16(18(24)12-5-3-10(19)7-14(12)20)17(22(2)21-9)13-8-11(23(25)26)4-6-15(13)30(27,28)29/h3-8H,1-2H3,(H,27,28,29)
InChIKeyYPRSUKCPFGXSGS-UHFFFAOYSA-N
XLogP3.57
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 53.57
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
(3-chlorophenyl)-(2-fluoro-4-nitrophenyl)methanone
CID 11818322
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
(4-chloro-2-fluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 115791516
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
CID 12880057
5-chloro-4-(2-fluoro-5-nitrophenyl)-1-methylpyrazole
CID 175582721
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
2-fluoro-4-nitrobenzoyl chloride
CID 10420435

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid?
The IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid (CID 175362233) is 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid is Cc1nn(C)c(-c2cc([N+](=O)[O-])ccc2S(=O)(=O)O)c1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid?
The InChIKey is YPRSUKCPFGXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O6S/c1-9-16(18(24)12-5-3-10(19)7-14(12)20)17(22(2)21-9)13-8-11(23(25)26)4-6-15(13)30(27,28)29/h3-8H,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid?
2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid has a molecular weight of 453.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 175362233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).