N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

C19H16IN5O3S — CID 86728024

IUPACN-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C19H16IN5O3S/c1-11-12(2)23-24-17(11)19(26)22-14-8-13-9-16(20)25(18(13)21-10-14)29(27,28)15-6-4-3-5-7-15/h3-10H,1-2H3,(H,22,26)(H,23,24)
InChIKeyXFKQZZGBSCRQBH-UHFFFAOYSA-N
MW521.34 g/mol
LogP3.47
Rot. Bonds4

About N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 86728024) has the molecular formula C19H16IN5O3S and a molecular weight of 521.34 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
PubChem CID86728024
Molecular FormulaC19H16IN5O3S
Molecular Weight521.34 g/mol
Exact Mass521.00
IUPAC NameN-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C19H16IN5O3S/c1-11-12(2)23-24-17(11)19(26)22-14-8-13-9-16(20)25(18(13)21-10-14)29(27,28)15-6-4-3-5-7-15/h3-10H,1-2H3,(H,22,26)(H,23,24)
InChIKeyXFKQZZGBSCRQBH-UHFFFAOYSA-N
XLogP3.47
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide
CID 68640540
1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridine
CID 121228726
4,5-dimethyl-N-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
CID 76683517
N-(2-hydroxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 166816512
4,5-dimethyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
CID 90241214
4,5-dimethyl-N-(2-pyrazol-1-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
CID 76683720
4,5-dimethyl-N-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
CID 90240834
[6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]methanol
CID 129186694
N-(4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110858631
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
CID 90241845
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 71299156

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (CID 86728024) is N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The InChIKey is XFKQZZGBSCRQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN5O3S/c1-11-12(2)23-24-17(11)19(26)22-14-8-13-9-16(20)25(18(13)21-10-14)29(27,28)15-6-4-3-5-7-15/h3-10H,1-2H3,(H,22,26)(H,23,24).
What are the key properties of N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 521.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 86728024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).