1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H20ClFN4O2 — CID 130271860

IUPAC1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc3ccncc3c2-c2ccc(Oc3cccc(F)c3Cl)cc2)C1
InChIInChI=1S/C25H20ClFN4O2/c1-2-23(32)30-13-11-17(15-30)31-25(19-14-28-12-10-21(19)29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2
InChIKeyYINKSNGGQUROPL-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.64
Rot. Bonds5

About 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130271860) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130271860
Molecular FormulaC25H20ClFN4O2
Molecular Weight462.91 g/mol
Exact Mass462.13
IUPAC Name1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc3ccncc3c2-c2ccc(Oc3cccc(F)c3Cl)cc2)C1
InChIInChI=1S/C25H20ClFN4O2/c1-2-23(32)30-13-11-17(15-30)31-25(19-14-28-12-10-21(19)29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2
InChIKeyYINKSNGGQUROPL-UHFFFAOYSA-N
XLogP5.64
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.64
H-Bond Donors ≤ 50
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-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130271860) is 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc3ccncc3c2-c2ccc(Oc3cccc(F)c3Cl)cc2)C1.
What is the InChIKey of 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YINKSNGGQUROPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-2-23(32)30-13-11-17(15-30)31-25(19-14-28-12-10-21(19)29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2.
What are the key properties of 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 462.91 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130271860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).