ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate

C12H11ClN4O6S — CID 2451192

IUPACethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N
InChIInChI=1S/C12H11ClN4O6S/c1-2-23-12(18)8-6-15-16(11(8)14)24(21,22)7-3-4-9(13)10(5-7)17(19)20/h3-6H,2,14H2,1H3
InChIKeyFZMCROKSZAVDFP-UHFFFAOYSA-N
MW374.76 g/mol
LogP1.44
Rot. Bonds5

About ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate

ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate (PubChem CID 2451192) has the molecular formula C12H11ClN4O6S and a molecular weight of 374.76 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
PubChem CID2451192
Molecular FormulaC12H11ClN4O6S
Molecular Weight374.76 g/mol
Exact Mass374.01
IUPAC Nameethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N
InChIInChI=1S/C12H11ClN4O6S/c1-2-23-12(18)8-6-15-16(11(8)14)24(21,22)7-3-4-9(13)10(5-7)17(19)20/h3-6H,2,14H2,1H3
InChIKeyFZMCROKSZAVDFP-UHFFFAOYSA-N
XLogP1.44
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31830535
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
CID 39845417
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate (CID 2451192) is ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate is CCOC(=O)c1cnn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate?
The InChIKey is FZMCROKSZAVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O6S/c1-2-23-12(18)8-6-15-16(11(8)14)24(21,22)7-3-4-9(13)10(5-7)17(19)20/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate?
ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate has a molecular weight of 374.76 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 2451192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).