3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde

C31H23N5O5S — CID 71650920

IUPAC3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESCCn1cc(-c2ccnc3c2cc(-c2cccc(C=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C31H23N5O5S/c1-2-34-19-28(30(33-34)22-11-13-24(14-12-22)36(38)39)26-15-16-32-31-27(26)18-29(23-8-6-7-21(17-23)20-37)35(31)42(40,41)25-9-4-3-5-10-25/h3-20H,2H2,1H3
InChIKeyLOYUSNXFYAAKOV-UHFFFAOYSA-N
MW577.62 g/mol
LogP6.21
Rot. Bonds8

About 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde

3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (PubChem CID 71650920) has the molecular formula C31H23N5O5S and a molecular weight of 577.62 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
PubChem CID71650920
Molecular FormulaC31H23N5O5S
Molecular Weight577.62 g/mol
Exact Mass577.14
IUPAC Name3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESCCn1cc(-c2ccnc3c2cc(-c2cccc(C=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C31H23N5O5S/c1-2-34-19-28(30(33-34)22-11-13-24(14-12-22)36(38)39)26-15-16-32-31-27(26)18-29(23-8-6-7-21(17-23)20-37)35(31)42(40,41)25-9-4-3-5-10-25/h3-20H,2H2,1H3
InChIKeyLOYUSNXFYAAKOV-UHFFFAOYSA-N
XLogP6.21
TPSA129.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The IUPAC name of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (CID 71650920) is 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The canonical SMILES for 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is CCn1cc(-c2ccnc3c2cc(-c2cccc(C=O)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The InChIKey is LOYUSNXFYAAKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O5S/c1-2-34-19-28(30(33-34)22-11-13-24(14-12-22)36(38)39)26-15-16-32-31-27(26)18-29(23-8-6-7-21(17-23)20-37)35(31)42(40,41)25-9-4-3-5-10-25/h3-20H,2H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde has a molecular weight of 577.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is sourced from PubChem (CID 71650920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).