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

C29H25N5O6S — CID 69000329

IUPACethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc2c(-c3cn(CC)nc3-c3ccc([N+](=O)[O-])cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25N5O6S/c1-3-32-19-26(28(31-32)20-10-12-21(13-11-20)34(36)37)24-16-17-30-29-25(24)18-22(14-15-27(35)40-4-2)33(29)41(38,39)23-8-6-5-7-9-23/h5-19H,3-4H2,1-2H3
InChIKeyLFWIPFVEDRGKQC-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.31
Rot. Bonds9

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

ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 69000329) has the molecular formula C29H25N5O6S and a molecular weight of 571.62 g/mol. Its IUPAC name is ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
PubChem CID69000329
Molecular FormulaC29H25N5O6S
Molecular Weight571.62 g/mol
Exact Mass571.15
IUPAC Nameethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc2c(-c3cn(CC)nc3-c3ccc([N+](=O)[O-])cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25N5O6S/c1-3-32-19-26(28(31-32)20-10-12-21(13-11-20)34(36)37)24-16-17-30-29-25(24)18-22(14-15-27(35)40-4-2)33(29)41(38,39)23-8-6-5-7-9-23/h5-19H,3-4H2,1-2H3
InChIKeyLFWIPFVEDRGKQC-UHFFFAOYSA-N
XLogP5.31
TPSA139.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde
CID 87650385
2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol
CID 69000627
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68996961
2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69000369
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone
CID 89454500
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
CID 91264428
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
CID 90797215
ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate
CID 102227929

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (CID 69000329) is ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is CCOC(=O)C=Cc1cc2c(-c3cn(CC)nc3-c3ccc([N+](=O)[O-])cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The InChIKey is LFWIPFVEDRGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O6S/c1-3-32-19-26(28(31-32)20-10-12-21(13-11-20)34(36)37)24-16-17-30-29-25(24)18-22(14-15-27(35)40-4-2)33(29)41(38,39)23-8-6-5-7-9-23/h5-19H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 571.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 69000329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).