ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate

C15H13F3N4O5S — CID 11718664

IUPACethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C15H13F3N4O5S/c1-3-27-14(24)10-11(19)21(20-12(10)28-2)13(23)8-5-4-7(15(16,17)18)6-9(8)22(25)26/h4-6H,3,19H2,1-2H3
InChIKeyGURWTWGTBZGAGF-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.98
Rot. Bonds5

About ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate (PubChem CID 11718664) has the molecular formula C15H13F3N4O5S and a molecular weight of 418.35 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
PubChem CID11718664
Molecular FormulaC15H13F3N4O5S
Molecular Weight418.35 g/mol
Exact Mass418.06
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C15H13F3N4O5S/c1-3-27-14(24)10-11(19)21(20-12(10)28-2)13(23)8-5-4-7(15(16,17)18)6-9(8)22(25)26/h4-6H,3,19H2,1-2H3
InChIKeyGURWTWGTBZGAGF-UHFFFAOYSA-N
XLogP2.98
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.98
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 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
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-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11639331
Ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
CID 2755390
Ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 3525652
Ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate
CID 4118742
Ethyl 5-amino-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
CID 12798366
Ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
CID 12798368
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate (CID 11718664) is ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The InChIKey is GURWTWGTBZGAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O5S/c1-3-27-14(24)10-11(19)21(20-12(10)28-2)13(23)8-5-4-7(15(16,17)18)6-9(8)22(25)26/h4-6H,3,19H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate has a molecular weight of 418.35 g/mol, XLogP of 2.98, 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-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11718664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).