(E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid

C19H20N4O3S — CID 120692916

IUPAC(E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C)C(=O)O
InChIInChI=1S/C19H20N4O3S/c1-4-5-7-13(19(25)26)21-18(24)12-10-14(15-8-6-9-27-15)20-17-16(12)11(2)22-23(17)3/h4-6,8-10,13H,7H2,1-3H3,(H,21,24)(H,25,26)/b5-4+
InChIKeyHGZFIAYTSZMHIB-SNAWJCMRSA-N
MW384.46 g/mol
LogP3.15
Rot. Bonds6

About (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid

(E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692916) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid
PubChem CID120692916
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C)C(=O)O
InChIInChI=1S/C19H20N4O3S/c1-4-5-7-13(19(25)26)21-18(24)12-10-14(15-8-6-9-27-15)20-17-16(12)11(2)22-23(17)3/h4-6,8-10,13H,7H2,1-3H3,(H,21,24)(H,25,26)/b5-4+
InChIKeyHGZFIAYTSZMHIB-SNAWJCMRSA-N
XLogP3.15
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid with MolForge

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Related Compounds

2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 120702259
2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119348272
1,3-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46540837
N-(3-hydroxybutyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 111428920
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 51854363
N-(1-hydroxy-2-methylpropan-2-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 110001025
N-[1-(furan-2-yl)propan-2-yl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55614437
1,3-dimethyl-N-[3-(methylamino)propyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119432081
1,3-dimethyl-N-(1-propan-2-ylpyrazol-3-yl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44822456
3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid
CID 120516645
1,3-dimethyl-N-[(3-methylphenyl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55558498
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid (CID 120692916) is (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C)C(=O)O.
What is the InChIKey of (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid?
The InChIKey is HGZFIAYTSZMHIB-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-5-7-13(19(25)26)21-18(24)12-10-14(15-8-6-9-27-15)20-17-16(12)11(2)22-23(17)3/h4-6,8-10,13H,7H2,1-3H3,(H,21,24)(H,25,26)/b5-4+.
What are the key properties of (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid has a molecular weight of 384.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).