methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate

C22H17ClN4O3S — CID 27371671

IUPACmethyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C22H17ClN4O3S/c1-30-22(29)15-4-8-17(9-5-15)25-20(28)13-31-21-19-12-18(26-27(19)11-10-24-21)14-2-6-16(23)7-3-14/h2-12H,13H2,1H3,(H,25,28)
InChIKeyZGMNMVRQIJXERU-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.57
Rot. Bonds6

About methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 27371671) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID27371671
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Namemethyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C22H17ClN4O3S/c1-30-22(29)15-4-8-17(9-5-15)25-20(28)13-31-21-19-12-18(26-27(19)11-10-24-21)14-2-6-16(23)7-3-14/h2-12H,13H2,1H3,(H,25,28)
InChIKeyZGMNMVRQIJXERU-UHFFFAOYSA-N
XLogP4.57
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-2-[2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27372018
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 53334320
N-(3-methoxyphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509399
2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-cyclohexylacetamide
CID 27549502
ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651728
N-(4-bromophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334167
N-(3-methoxyphenyl)-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
CID 27444905
ethyl 3-[[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651732
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
CID 27564776
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53334207

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate (CID 27371671) is methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZGMNMVRQIJXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-30-22(29)15-4-8-17(9-5-15)25-20(28)13-31-21-19-12-18(26-27(19)11-10-24-21)14-2-6-16(23)7-3-14/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 452.92 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 27371671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).