(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide

C18H18ClN5O — CID 86301138

IUPAC(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide
SMILESCc1[nH]nc2ncc(-c3ccc(Cl)c(NC(=O)/C=C/N(C)C)c3)cc12
InChIInChI=1S/C18H18ClN5O/c1-11-14-8-13(10-20-18(14)23-22-11)12-4-5-15(19)16(9-12)21-17(25)6-7-24(2)3/h4-10H,1-3H3,(H,21,25)(H,20,22,23)/b7-6+
InChIKeyHZXFVDJXOKIZTO-VOTSOKGWSA-N
MW355.83 g/mol
LogP3.60
Rot. Bonds4

About (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide

(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide (PubChem CID 86301138) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide
PubChem CID86301138
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide
SMILESCc1[nH]nc2ncc(-c3ccc(Cl)c(NC(=O)/C=C/N(C)C)c3)cc12
InChIInChI=1S/C18H18ClN5O/c1-11-14-8-13(10-20-18(14)23-22-11)12-4-5-15(19)16(9-12)21-17(25)6-7-24(2)3/h4-10H,1-3H3,(H,21,25)(H,20,22,23)/b7-6+
InChIKeyHZXFVDJXOKIZTO-VOTSOKGWSA-N
XLogP3.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide (CID 86301138) is (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide is Cc1[nH]nc2ncc(-c3ccc(Cl)c(NC(=O)/C=C/N(C)C)c3)cc12.
What is the InChIKey of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide?
The InChIKey is HZXFVDJXOKIZTO-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-11-14-8-13(10-20-18(14)23-22-11)12-4-5-15(19)16(9-12)21-17(25)6-7-24(2)3/h4-10H,1-3H3,(H,21,25)(H,20,22,23)/b7-6+.
What are the key properties of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide?
(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 86301138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).