methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate

C20H15ClN4O4S — CID 16957061

IUPACmethyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C20H15ClN4O4S/c1-29-20(28)18-14(6-9-30-18)22-17(26)11-24-7-8-25-16(19(24)27)10-15(23-25)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,22,26)
InChIKeyUNUUZBKTFNSPTJ-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.30
Rot. Bonds5

About methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 16957061) has the molecular formula C20H15ClN4O4S and a molecular weight of 442.88 g/mol. Its IUPAC name is methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID16957061
Molecular FormulaC20H15ClN4O4S
Molecular Weight442.88 g/mol
Exact Mass442.05
IUPAC Namemethyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C20H15ClN4O4S/c1-29-20(28)18-14(6-9-30-18)22-17(26)11-24-7-8-25-16(19(24)27)10-15(23-25)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,22,26)
InChIKeyUNUUZBKTFNSPTJ-UHFFFAOYSA-N
XLogP3.30
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate (CID 16957061) is methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O.
What is the InChIKey of methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is UNUUZBKTFNSPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4S/c1-29-20(28)18-14(6-9-30-18)22-17(26)11-24-7-8-25-16(19(24)27)10-15(23-25)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,22,26).
What are the key properties of methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 442.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 16957061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).