1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C25H22BrN5O3S — CID 123724560

IUPAC1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3c2=NCC(Br)C=3)cc1
InChIInChI=1S/C25H22BrN5O3S/c1-17-7-9-21(10-8-17)35(33,34)31-16-23(22-11-20(26)13-27-24(22)31)29-25(32)19-12-28-30(15-19)14-18-5-3-2-4-6-18/h2-12,15-16,20H,13-14H2,1H3,(H,29,32)
InChIKeyQTVJWEWUIQLOQY-UHFFFAOYSA-N
MW552.45 g/mol
LogP2.71
Rot. Bonds6

About 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 123724560) has the molecular formula C25H22BrN5O3S and a molecular weight of 552.45 g/mol. Its IUPAC name is 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
PubChem CID123724560
Molecular FormulaC25H22BrN5O3S
Molecular Weight552.45 g/mol
Exact Mass551.06
IUPAC Name1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3c2=NCC(Br)C=3)cc1
InChIInChI=1S/C25H22BrN5O3S/c1-17-7-9-21(10-8-17)35(33,34)31-16-23(22-11-20(26)13-27-24(22)31)29-25(32)19-12-28-30(15-19)14-18-5-3-2-4-6-18/h2-12,15-16,20H,13-14H2,1H3,(H,29,32)
InChIKeyQTVJWEWUIQLOQY-UHFFFAOYSA-N
XLogP2.71
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[5-(4-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
CID 159423079
1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
CID 123169593
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CID 83386286
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1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 123724560) is 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3c2=NCC(Br)C=3)cc1.
What is the InChIKey of 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?
The InChIKey is QTVJWEWUIQLOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3S/c1-17-7-9-21(10-8-17)35(33,34)31-16-23(22-11-20(26)13-27-24(22)31)29-25(32)19-12-28-30(15-19)14-18-5-3-2-4-6-18/h2-12,15-16,20H,13-14H2,1H3,(H,29,32).
What are the key properties of 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?
1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 552.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-bromo-1-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123724560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).