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

C23H22ClN5O4S — CID 118085498

IUPAC2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1ccc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4c(c2)CS(=O)(=O)C4)CC3)cc1Cl
InChIInChI=1S/C23H22ClN5O4S/c1-13-2-3-14(9-18(13)24)21-20(22(25)30)19-10-28(6-7-29(19)27-21)23(31)26-17-5-4-15-11-34(32,33)12-16(15)8-17/h2-5,8-9H,6-7,10-12H2,1H3,(H2,25,30)(H,26,31)
InChIKeyNGAZRHZHXXWGNL-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.09
Rot. Bonds3

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

2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118085498) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118085498
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1ccc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4c(c2)CS(=O)(=O)C4)CC3)cc1Cl
InChIInChI=1S/C23H22ClN5O4S/c1-13-2-3-14(9-18(13)24)21-20(22(25)30)19-10-28(6-7-29(19)27-21)23(31)26-17-5-4-15-11-34(32,33)12-16(15)8-17/h2-5,8-9H,6-7,10-12H2,1H3,(H2,25,30)(H,26,31)
InChIKeyNGAZRHZHXXWGNL-UHFFFAOYSA-N
XLogP3.09
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US9598423, Example 253
CID 118085430
US9598423, Example 174
CID 122639657
US9598423, Example 257
CID 122639746
US9598423, Example 234
CID 122639785
US9598423, Example A52
CID 122650801
US9598423, Example 246
CID 122650849
US9598423, Example A48
CID 122650875
US9598423, Example 175
CID 122650972
US9598423, Example A51
CID 122651004
US9598423, Example 255
CID 137554121
US9598423, Example A42
CID 118085458
US9598423, Example A38
CID 118085695

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118085498) is 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1ccc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4c(c2)CS(=O)(=O)C4)CC3)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is NGAZRHZHXXWGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-13-2-3-14(9-18(13)24)21-20(22(25)30)19-10-28(6-7-29(19)27-21)23(31)26-17-5-4-15-11-34(32,33)12-16(15)8-17/h2-5,8-9H,6-7,10-12H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 499.98 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118085498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).