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

C14H14N4O5S — CID 2755390

IUPACethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2cccc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C14H14N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-5-4-6-9(7-8)18(21)22/h4-7H,3,15H2,1-2H3
InChIKeyKOTCHZDCNYFXCJ-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.96
Rot. Bonds5

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

ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate (PubChem CID 2755390) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
PubChem CID2755390
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2cccc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C14H14N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-5-4-6-9(7-8)18(21)22/h4-7H,3,15H2,1-2H3
InChIKeyKOTCHZDCNYFXCJ-UHFFFAOYSA-N
XLogP1.96
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.96
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

2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573829
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-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
5-Amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
CID 11537982
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
Ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11718664
5-amino-1-(5-cyclopropylcarbamoyl-2-methyl-phenyl)-3-methylsulfanyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 11176279
Ethyl 5-amino-3-methylthio-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2755387
Ethyl 5-amino-3-methylthio-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 2755393
Ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 3525652
Ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
CID 3624020

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate (CID 2755390) is ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2cccc([N+](=O)[O-])c2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate?
The InChIKey is KOTCHZDCNYFXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-5-4-6-9(7-8)18(21)22/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2755390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).