methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate

C14H15N3O3S — CID 4118589

IUPACmethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(N)nn(C(=O)Cc2ccccc2)c1SC
InChIInChI=1S/C14H15N3O3S/c1-20-14(19)11-12(15)16-17(13(11)21-2)10(18)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,15,16)
InChIKeyLFWTXYOZDMDWFC-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate

methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate (PubChem CID 4118589) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
PubChem CID4118589
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(N)nn(C(=O)Cc2ccccc2)c1SC
InChIInChI=1S/C14H15N3O3S/c1-20-14(19)11-12(15)16-17(13(11)21-2)10(18)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,15,16)
InChIKeyLFWTXYOZDMDWFC-UHFFFAOYSA-N
XLogP1.86
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
Ethyl 2-amino-5-oxo-7-phenyl-6,7-dihydropyrazolo[5,1-b][1,3]thiazine-3-carboxylate
CID 15183429
Methyl 2-amino-5-oxo-7-phenyl-6,7-dihydropyrazolo[5,1-b][1,3]thiazine-3-carboxylate
CID 15183430
Ethyl 5-amino-3-methylthio-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 2755393
Ethyl 3-methylthio-5-(phenylcarbonylamino)pyrazole-4-carboxylate
CID 3371065
Ethyl 3-amino-1-(2-methylbenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
CID 3401318
Ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 3525652
Ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
CID 3531798
methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 3538603
Ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
CID 3624020

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate (CID 4118589) is methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate is COC(=O)c1c(N)nn(C(=O)Cc2ccccc2)c1SC.
What is the InChIKey of methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The InChIKey is LFWTXYOZDMDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-20-14(19)11-12(15)16-17(13(11)21-2)10(18)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,15,16).
What are the key properties of methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate is sourced from PubChem (CID 4118589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).