ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate

C14H14N4O7S — CID 4118742

IUPACethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C14H14N4O7S/c1-3-25-14(20)10-11(15)17(16-12(10)26(2,23)24)13(19)8-4-6-9(7-5-8)18(21)22/h4-7H,3,15H2,1-2H3
InChIKeyAOXXJGWHFLXQEL-UHFFFAOYSA-N
MW382.35 g/mol
LogP0.64
Rot. Bonds5

About ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate (PubChem CID 4118742) has the molecular formula C14H14N4O7S and a molecular weight of 382.35 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate
PubChem CID4118742
Molecular FormulaC14H14N4O7S
Molecular Weight382.35 g/mol
Exact Mass382.06
IUPAC Nameethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C14H14N4O7S/c1-3-25-14(20)10-11(15)17(16-12(10)26(2,23)24)13(19)8-4-6-9(7-5-8)18(21)22/h4-7H,3,15H2,1-2H3
InChIKeyAOXXJGWHFLXQEL-UHFFFAOYSA-N
XLogP0.64
TPSA164.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 5-amino-3-methylthio-1-[(4-nitrophenyl)carbonyl]pyrazole-4-carboxylate
CID 2755391
Ethyl 5-amino-3-methylthio-1-(phenylcarbonyl)pyrazole-4-carboxylate
CID 2755394
Ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11718664
Ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
CID 2755390
Ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
CID 3624020
Ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 4229667
Ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 11224323
Ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 11452555
3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
CID 163164025
Ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 163164026
4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
CID 163180238

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate (CID 4118742) is ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate is CCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate?
The InChIKey is AOXXJGWHFLXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7S/c1-3-25-14(20)10-11(15)17(16-12(10)26(2,23)24)13(19)8-4-6-9(7-5-8)18(21)22/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate has a molecular weight of 382.35 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 4118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).