1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C19H18ClN5O2 — CID 118623208

IUPAC1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1
InChIInChI=1S/C19H18ClN5O2/c1-2-16(26)25-10-8-13(11-25)22-19-17-15(7-9-21-18(17)23-24-19)27-14-5-3-12(20)4-6-14/h2-7,9,13H,1,8,10-11H2,(H2,21,22,23,24)
InChIKeyAYXNGVSJQFGWSJ-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118623208) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118623208
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1
InChIInChI=1S/C19H18ClN5O2/c1-2-16(26)25-10-8-13(11-25)22-19-17-15(7-9-21-18(17)23-24-19)27-14-5-3-12(20)4-6-14/h2-7,9,13H,1,8,10-11H2,(H2,21,22,23,24)
InChIKeyAYXNGVSJQFGWSJ-UHFFFAOYSA-N
XLogP3.60
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118623208) is 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1.
What is the InChIKey of 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AYXNGVSJQFGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-2-16(26)25-10-8-13(11-25)22-19-17-15(7-9-21-18(17)23-24-19)27-14-5-3-12(20)4-6-14/h2-7,9,13H,1,8,10-11H2,(H2,21,22,23,24).
What are the key properties of 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 383.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118623208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).