7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

C23H18ClF3N4O4S2 — CID 142776092

IUPAC7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCn4c(c(C(=O)O)c(Cl)c4-c4ccccc4)C3)s2)cc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N4O4S2/c1-29-17(23(25,26)27)11-14(28-29)16-7-8-18(36-16)37(34,35)30-9-10-31-15(12-30)19(22(32)33)20(24)21(31)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,32,33)
InChIKeyRANIJRHVCVDAKA-UHFFFAOYSA-N
MW571.00 g/mol
LogP5.19
Rot. Bonds5

About 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 142776092) has the molecular formula C23H18ClF3N4O4S2 and a molecular weight of 571.00 g/mol. Its IUPAC name is 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID142776092
Molecular FormulaC23H18ClF3N4O4S2
Molecular Weight571.00 g/mol
Exact Mass570.04
IUPAC Name7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCn4c(c(C(=O)O)c(Cl)c4-c4ccccc4)C3)s2)cc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N4O4S2/c1-29-17(23(25,26)27)11-14(28-29)16-7-8-18(36-16)37(34,35)30-9-10-31-15(12-30)19(22(32)33)20(24)21(31)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,32,33)
InChIKeyRANIJRHVCVDAKA-UHFFFAOYSA-N
XLogP5.19
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 142776092) is 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is Cn1nc(-c2ccc(S(=O)(=O)N3CCn4c(c(C(=O)O)c(Cl)c4-c4ccccc4)C3)s2)cc1C(F)(F)F.
What is the InChIKey of 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is RANIJRHVCVDAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S2/c1-29-17(23(25,26)27)11-14(28-29)16-7-8-18(36-16)37(34,35)30-9-10-31-15(12-30)19(22(32)33)20(24)21(31)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,32,33).
What are the key properties of 7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 571.00 g/mol, XLogP of 5.19, 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-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 142776092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).