1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane

C38H37IN8O4S2 — CID 159274864

IUPAC1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane
SMILESCC(C)I.CC(C)n1ccc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3ccn[nH]3)cnc21
InChIInChI=1S/C19H18N4O2S.C16H12N4O2S.C3H7I/c1-14(2)22-10-9-18(21-22)16-12-15-8-11-23(19(15)20-13-16)26(24,25)17-6-4-3-5-7-17;21-23(22,14-4-2-1-3-5-14)20-9-7-12-10-13(11-17-16(12)20)15-6-8-18-19-15;1-3(2)4/h3-14H,1-2H3;1-11H,(H,18,19);3H,1-2H3
InChIKeyKYEGTBUZDJSVQM-UHFFFAOYSA-N
MW860.80 g/mol
LogP8.21
Rot. Bonds7

About 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane

1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane (PubChem CID 159274864) has the molecular formula C38H37IN8O4S2 and a molecular weight of 860.80 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane
PubChem CID159274864
Molecular FormulaC38H37IN8O4S2
Molecular Weight860.80 g/mol
Exact Mass860.14
IUPAC Name1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane
SMILESCC(C)I.CC(C)n1ccc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3ccn[nH]3)cnc21
InChIInChI=1S/C19H18N4O2S.C16H12N4O2S.C3H7I/c1-14(2)22-10-9-18(21-22)16-12-15-8-11-23(19(15)20-13-16)26(24,25)17-6-4-3-5-7-17;21-23(22,14-4-2-1-3-5-14)20-9-7-12-10-13(11-17-16(12)20)15-6-8-18-19-15;1-3(2)4/h3-14H,1-2H3;1-11H,(H,18,19);3H,1-2H3
InChIKeyKYEGTBUZDJSVQM-UHFFFAOYSA-N
XLogP8.21
TPSA150.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.80
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane?
The IUPAC name of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane (CID 159274864) is 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane is CC(C)I.CC(C)n1ccc(-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.O=S(=O)(c1ccccc1)n1ccc2cc(-c3ccn[nH]3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane?
The InChIKey is KYEGTBUZDJSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.C16H12N4O2S.C3H7I/c1-14(2)22-10-9-18(21-22)16-12-15-8-11-23(19(15)20-13-16)26(24,25)17-6-4-3-5-7-17;21-23(22,14-4-2-1-3-5-14)20-9-7-12-10-13(11-17-16(12)20)15-6-8-18-19-15;1-3(2)4/h3-14H,1-2H3;1-11H,(H,18,19);3H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane?
1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane has a molecular weight of 860.80 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-3-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;2-iodopropane is sourced from PubChem (CID 159274864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).