ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate

C18H22ClN3O3S — CID 3509070

IUPACethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(Cl)cc2)nn(C(=O)C(C)(C)C)c1N
InChIInChI=1S/C18H22ClN3O3S/c1-5-25-16(23)13-14(20)22(17(24)18(2,3)4)21-15(13)26-10-11-6-8-12(19)9-7-11/h6-9H,5,10,20H2,1-4H3
InChIKeyYGGHKTKMLAQYDP-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.27
Rot. Bonds5

About ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate

ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate (PubChem CID 3509070) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate
PubChem CID3509070
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Nameethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(Cl)cc2)nn(C(=O)C(C)(C)C)c1N
InChIInChI=1S/C18H22ClN3O3S/c1-5-25-16(23)13-14(20)22(17(24)18(2,3)4)21-15(13)26-10-11-6-8-12(19)9-7-11/h6-9H,5,10,20H2,1-4H3
InChIKeyYGGHKTKMLAQYDP-UHFFFAOYSA-N
XLogP4.27
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Ethyl 3-amino-1-(4-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
CID 4153761
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Ethyl 5-amino-1-benzoyl-3-benzylsulfanylpyrazole-4-carboxylate
CID 4382549
Ethyl 1-[(4-chlorophenyl)carbonyl]-3-[(4-chlorophenyl)methylthio]-5-imino-3-py razoline-4-carboxylate
CID 4444631
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CID 4599029
Ethyl 3-(tert-butylthio)-5-imino-1-(phenylcarbonyl)-3-pyrazoline-4-carboxylate
CID 5253191
Ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
CID 15781050
Ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate
CID 15781051
Ethyl 5-amino-3-benzylsulfanyl-1-[(2-chlorophenyl)carbamoyl]pyrazole-4-carboxylate
CID 15781055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate (CID 3509070) is ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccc(Cl)cc2)nn(C(=O)C(C)(C)C)c1N.
What is the InChIKey of ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate?
The InChIKey is YGGHKTKMLAQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-5-25-16(23)13-14(20)22(17(24)18(2,3)4)21-15(13)26-10-11-6-8-12(19)9-7-11/h6-9H,5,10,20H2,1-4H3.
What are the key properties of ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate has a molecular weight of 395.91 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3509070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).