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

C18H17ClN4O — CID 86301141

IUPAC(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide
SMILESCC/C=C/C(=O)Nc1cc(-c2cnc3n[nH]c(C)c3c2)ccc1Cl
InChIInChI=1S/C18H17ClN4O/c1-3-4-5-17(24)21-16-9-12(6-7-15(16)19)13-8-14-11(2)22-23-18(14)20-10-13/h4-10H,3H2,1-2H3,(H,21,24)(H,20,22,23)/b5-4+
InChIKeyVAJAIMVVWKIARK-SNAWJCMRSA-N
MW340.81 g/mol
LogP4.49
Rot. Bonds4

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

(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide (PubChem CID 86301141) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide
PubChem CID86301141
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide
SMILESCC/C=C/C(=O)Nc1cc(-c2cnc3n[nH]c(C)c3c2)ccc1Cl
InChIInChI=1S/C18H17ClN4O/c1-3-4-5-17(24)21-16-9-12(6-7-15(16)19)13-8-14-11(2)22-23-18(14)20-10-13/h4-10H,3H2,1-2H3,(H,21,24)(H,20,22,23)/b5-4+
InChIKeyVAJAIMVVWKIARK-SNAWJCMRSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]pent-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide (CID 86301141) is (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide is CC/C=C/C(=O)Nc1cc(-c2cnc3n[nH]c(C)c3c2)ccc1Cl.
What is the InChIKey of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide?
The InChIKey is VAJAIMVVWKIARK-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-3-4-5-17(24)21-16-9-12(6-7-15(16)19)13-8-14-11(2)22-23-18(14)20-10-13/h4-10H,3H2,1-2H3,(H,21,24)(H,20,22,23)/b5-4+.
What are the key properties of (E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide?
(E)-N-[2-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]pent-2-enamide has a molecular weight of 340.81 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]pent-2-enamide is sourced from PubChem (CID 86301141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).