2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C22H18ClN5O4S — CID 122639873

IUPAC2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)S(=O)(=O)C=C3)CC2
InChIInChI=1S/C22H18ClN5O4S/c23-15-3-1-2-14(10-15)20-19(21(24)29)17-12-27(7-8-28(17)26-20)22(30)25-16-5-4-13-6-9-33(31,32)18(13)11-16/h1-6,9-11H,7-8,12H2,(H2,24,29)(H,25,30)
InChIKeyZGUQGLKUMHUHTG-UHFFFAOYSA-N
MW483.94 g/mol
LogP3.11
Rot. Bonds3

About 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639873) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639873
Molecular FormulaC22H18ClN5O4S
Molecular Weight483.94 g/mol
Exact Mass483.08
IUPAC Name2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)S(=O)(=O)C=C3)CC2
InChIInChI=1S/C22H18ClN5O4S/c23-15-3-1-2-14(10-15)20-19(21(24)29)17-12-27(7-8-28(17)26-20)22(30)25-16-5-4-13-6-9-33(31,32)18(13)11-16/h1-6,9-11H,7-8,12H2,(H2,24,29)(H,25,30)
InChIKeyZGUQGLKUMHUHTG-UHFFFAOYSA-N
XLogP3.11
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639873) is 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)S(=O)(=O)C=C3)CC2.
What is the InChIKey of 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is ZGUQGLKUMHUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c23-15-3-1-2-14(10-15)20-19(21(24)29)17-12-27(7-8-28(17)26-20)22(30)25-16-5-4-13-6-9-33(31,32)18(13)11-16/h1-6,9-11H,7-8,12H2,(H2,24,29)(H,25,30).
What are the key properties of 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 483.94 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).