7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

C23H22ClN5O3S2 — CID 58761937

IUPAC7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCn4c(c(C(N)=O)c(Cl)c4-c4ccccc4)C3)s2)nn1C
InChIInChI=1S/C23H22ClN5O3S2/c1-14-12-16(26-27(14)2)18-8-9-19(33-18)34(31,32)28-10-11-29-17(13-28)20(23(25)30)21(24)22(29)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,25,30)
InChIKeyZDWNBEZMPUZKLL-UHFFFAOYSA-N
MW516.05 g/mol
LogP3.88
Rot. Bonds5

About 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 58761937) has the molecular formula C23H22ClN5O3S2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID58761937
Molecular FormulaC23H22ClN5O3S2
Molecular Weight516.05 g/mol
Exact Mass515.09
IUPAC Name7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCn4c(c(C(N)=O)c(Cl)c4-c4ccccc4)C3)s2)nn1C
InChIInChI=1S/C23H22ClN5O3S2/c1-14-12-16(26-27(14)2)18-8-9-19(33-18)34(31,32)28-10-11-29-17(13-28)20(23(25)30)21(24)22(29)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,25,30)
InChIKeyZDWNBEZMPUZKLL-UHFFFAOYSA-N
XLogP3.88
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.05
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 58761937) is 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is Cc1cc(-c2ccc(S(=O)(=O)N3CCn4c(c(C(N)=O)c(Cl)c4-c4ccccc4)C3)s2)nn1C.
What is the InChIKey of 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is ZDWNBEZMPUZKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S2/c1-14-12-16(26-27(14)2)18-8-9-19(33-18)34(31,32)28-10-11-29-17(13-28)20(23(25)30)21(24)22(29)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,25,30).
What are the key properties of 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[5-(1,5-dimethylpyrazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 58761937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).