5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide

C19H18ClN5O3 — CID 162527354

IUPAC5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cl)cc(-c2cc3c(C(=O)NCCOC)n[nH]c3cn2)c1
InChIInChI=1S/C19H18ClN5O3/c1-3-17(26)23-13-7-11(6-12(20)8-13)15-9-14-16(10-22-15)24-25-18(14)19(27)21-4-5-28-2/h3,6-10H,1,4-5H2,2H3,(H,21,27)(H,23,26)(H,24,25)
InChIKeyWLDUTBOEOLDBQT-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.78
Rot. Bonds7

About 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide

5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 162527354) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID162527354
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cl)cc(-c2cc3c(C(=O)NCCOC)n[nH]c3cn2)c1
InChIInChI=1S/C19H18ClN5O3/c1-3-17(26)23-13-7-11(6-12(20)8-13)15-9-14-16(10-22-15)24-25-18(14)19(27)21-4-5-28-2/h3,6-10H,1,4-5H2,2H3,(H,21,27)(H,23,26)(H,24,25)
InChIKeyWLDUTBOEOLDBQT-UHFFFAOYSA-N
XLogP2.78
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
CID 162527738
N-[3-chloro-5-[4-(methylamino)quinolin-6-yl]phenyl]prop-2-enamide
CID 162526824
N-[3-(4-aminoquinolin-7-yl)-5-chlorophenyl]prop-2-enamide
CID 162526714
N-[3-[6-(methylamino)-1H-indazol-3-yl]phenyl]prop-2-enamide
CID 162527524
N-[2-(methoxymethyl)pyrimidin-5-yl]prop-2-enamide
CID 166414548
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
N-(3,5-dichlorophenyl)-N'-(2-methoxyethyl)-2,2-dimethylpropanediamide
CID 108959609
N-[3-(3-methoxy-1H-indazol-5-yl)phenyl]prop-2-enamide
CID 162527290
N-methyl-5-[3-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
CID 175886392
N-[3-(4-amino-3-ethanimidoylphenyl)-5-chlorophenyl]prop-2-enamide
CID 162526973
N-[2-(2-methoxyphenoxy)ethyl]-1H-indazole-3-carboxamide
CID 4785814
4-(prop-2-enoylamino)-N-(2-pyrimidin-2-yloxyethyl)benzamide
CID 167860533

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (CID 162527354) is 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide is C=CC(=O)Nc1cc(Cl)cc(-c2cc3c(C(=O)NCCOC)n[nH]c3cn2)c1.
What is the InChIKey of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is WLDUTBOEOLDBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-3-17(26)23-13-7-11(6-12(20)8-13)15-9-14-16(10-22-15)24-25-18(14)19(27)21-4-5-28-2/h3,6-10H,1,4-5H2,2H3,(H,21,27)(H,23,26)(H,24,25).
What are the key properties of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide?
5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(2-methoxyethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 162527354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).