(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid

C15H18N4O3 — CID 120692869

IUPAC(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cnc2c(c1)c(C)nn2C)C(=O)O
InChIInChI=1S/C15H18N4O3/c1-4-5-6-12(15(21)22)17-14(20)10-7-11-9(2)18-19(3)13(11)16-8-10/h4-5,7-8,12H,6H2,1-3H3,(H,17,20)(H,21,22)/b5-4+
InChIKeyVZVWDOFGBNDFTQ-SNAWJCMRSA-N
MW302.33 g/mol
LogP1.43
Rot. Bonds5

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

(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692869) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid
PubChem CID120692869
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cnc2c(c1)c(C)nn2C)C(=O)O
InChIInChI=1S/C15H18N4O3/c1-4-5-6-12(15(21)22)17-14(20)10-7-11-9(2)18-19(3)13(11)16-8-10/h4-5,7-8,12H,6H2,1-3H3,(H,17,20)(H,21,22)/b5-4+
InChIKeyVZVWDOFGBNDFTQ-SNAWJCMRSA-N
XLogP1.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]pentanoic acid
CID 107564561
(2S)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-4-methylpentanoic acid
CID 119360944
methyl 2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-3-hydroxypropanoate
CID 43409851
N-(1-hydroxybutan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 43417939
2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-3-methylpentanoic acid
CID 120520882
1,3-dimethyl-N-pentan-2-ylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 42937289
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 79246411
(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid
CID 120693263
N-(1-aminohexan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119666075
methyl 2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-3-methylpentanoate
CID 78839711
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548646

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid (CID 120692869) is (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cnc2c(c1)c(C)nn2C)C(=O)O.
What is the InChIKey of (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid?
The InChIKey is VZVWDOFGBNDFTQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-5-6-12(15(21)22)17-14(20)10-7-11-9(2)18-19(3)13(11)16-8-10/h4-5,7-8,12H,6H2,1-3H3,(H,17,20)(H,21,22)/b5-4+.
What are the key properties of (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).