ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate

C25H30N4O3 — CID 24529993

IUPACethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1
InChIInChI=1S/C25H30N4O3/c1-6-32-24(31)14-9-19-7-10-20(11-8-19)28-23(30)13-12-21-17(4)22-15-26-29(16(2)3)25(22)27-18(21)5/h7-11,14-16H,6,12-13H2,1-5H3,(H,28,30)/b14-9+
InChIKeyHSUHOERGJPAJQE-NTEUORMPSA-N
MW434.54 g/mol
LogP4.78
Rot. Bonds8

About ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate (PubChem CID 24529993) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate
PubChem CID24529993
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nameethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1
InChIInChI=1S/C25H30N4O3/c1-6-32-24(31)14-9-19-7-10-20(11-8-19)28-23(30)13-12-21-17(4)22-15-26-29(16(2)3)25(22)27-18(21)5/h7-11,14-16H,6,12-13H2,1-5H3,(H,28,30)/b14-9+
InChIKeyHSUHOERGJPAJQE-NTEUORMPSA-N
XLogP4.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
CID 24651951
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 17478438
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 18120518
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)propanamide
CID 126811896
ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 24530008
2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 16776065
ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate
CID 27054675
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 18119406
ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate
CID 86801211
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 46444897

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate (CID 24529993) is ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate?
The InChIKey is HSUHOERGJPAJQE-NTEUORMPSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-6-32-24(31)14-9-19-7-10-20(11-8-19)28-23(30)13-12-21-17(4)22-15-26-29(16(2)3)25(22)27-18(21)5/h7-11,14-16H,6,12-13H2,1-5H3,(H,28,30)/b14-9+.
What are the key properties of ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate has a molecular weight of 434.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 24529993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).