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

C15H14F3N3O3S — CID 11595893

IUPACethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C15H14F3N3O3S/c1-3-24-14(23)10-11(19)21(20-12(10)25-2)13(22)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3,19H2,1-2H3
InChIKeyRXCQCSKTGPBHDO-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.07
Rot. Bonds4

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

ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate (PubChem CID 11595893) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
PubChem CID11595893
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C15H14F3N3O3S/c1-3-24-14(23)10-11(19)21(20-12(10)25-2)13(22)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3,19H2,1-2H3
InChIKeyRXCQCSKTGPBHDO-UHFFFAOYSA-N
XLogP3.07
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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 1-[(4-chlorophenyl)carbonyl]-5-imino-3-methylthio-3-pyrazoline-4-carboxy late
CID 5216128
Ethyl 5-amino-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 2814970
Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
5-Amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
CID 11537154
Ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11718664
ethyl 5-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 23857629
Ethyl 5-amino-1-[(4-fluorophenyl)methyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 80486327
Ethyl 5-amino-1-[(3-fluorophenyl)methyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 80486361
Ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472492
Ethyl 5-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472549

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate (CID 11595893) is ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2ccc(C(F)(F)F)cc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
The InChIKey is RXCQCSKTGPBHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c1-3-24-14(23)10-11(19)21(20-12(10)25-2)13(22)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3,19H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate has a molecular weight of 373.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11595893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).