ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate

C14H14BrN3O3S — CID 4120655

IUPACethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCBr)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H14BrN3O3S/c1-2-21-14(20)10-11(16)18(17-12(10)22-8-15)13(19)9-6-4-3-5-7-9/h3-7H,2,8,16H2,1H3
InChIKeyPLHMAARBWKXDJV-UHFFFAOYSA-N
MW384.26 g/mol
LogP2.78
Rot. Bonds5

About ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate

ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate (PubChem CID 4120655) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate
PubChem CID4120655
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Nameethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCBr)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H14BrN3O3S/c1-2-21-14(20)10-11(16)18(17-12(10)22-8-15)13(19)9-6-4-3-5-7-9/h3-7H,2,8,16H2,1H3
InChIKeyPLHMAARBWKXDJV-UHFFFAOYSA-N
XLogP2.78
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
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-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
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
5-amino-1-benzoyl-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
CID 1235318
5-Amino-1-benzoyl-3-pentylsulfanylpyrazole-4-carboxamide
CID 9949472
Ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
CID 2755390
Ethyl 5-amino-3-methylthio-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 2755393

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate (CID 4120655) is ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SCBr)nn(C(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate?
The InChIKey is PLHMAARBWKXDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-2-21-14(20)10-11(16)18(17-12(10)22-8-15)13(19)9-6-4-3-5-7-9/h3-7H,2,8,16H2,1H3.
What are the key properties of ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate has a molecular weight of 384.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate is sourced from PubChem (CID 4120655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).