methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate

C18H17ClN4O2 — CID 87726986

IUPACmethyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCn1ncc2c(-c3ccnc(Cl)c3)c(C(=O)OC)c(C3CC3)nc21
InChIInChI=1S/C18H17ClN4O2/c1-3-23-17-12(9-21-23)14(11-6-7-20-13(19)8-11)15(18(24)25-2)16(22-17)10-4-5-10/h6-10H,3-5H2,1-2H3
InChIKeyVWUMXUIHMOLNEQ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate

methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 87726986) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID87726986
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Namemethyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCn1ncc2c(-c3ccnc(Cl)c3)c(C(=O)OC)c(C3CC3)nc21
InChIInChI=1S/C18H17ClN4O2/c1-3-23-17-12(9-21-23)14(11-6-7-20-13(19)8-11)15(18(24)25-2)16(22-17)10-4-5-10/h6-10H,3-5H2,1-2H3
InChIKeyVWUMXUIHMOLNEQ-UHFFFAOYSA-N
XLogP3.83
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 87726986) is methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCn1ncc2c(-c3ccnc(Cl)c3)c(C(=O)OC)c(C3CC3)nc21.
What is the InChIKey of methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VWUMXUIHMOLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-3-23-17-12(9-21-23)14(11-6-7-20-13(19)8-11)15(18(24)25-2)16(22-17)10-4-5-10/h6-10H,3-5H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate?
methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 87726986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).