1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H23ClN4O2 — CID 139465237

IUPAC1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O2/c1-2-25(32)30-14-6-7-19(17-30)31-23-12-13-28-16-21(23)26(29-31)18-10-11-24(22(27)15-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19H,1,6-7,14,17H2
InChIKeyPJKXQGQBDMSQNM-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.89
Rot. Bonds5

About 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139465237) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID139465237
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O2/c1-2-25(32)30-14-6-7-19(17-30)31-23-12-13-28-16-21(23)26(29-31)18-10-11-24(22(27)15-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19H,1,6-7,14,17H2
InChIKeyPJKXQGQBDMSQNM-UHFFFAOYSA-N
XLogP5.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.89
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-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465237) is 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PJKXQGQBDMSQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-2-25(32)30-14-6-7-19(17-30)31-23-12-13-28-16-21(23)26(29-31)18-10-11-24(22(27)15-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19H,1,6-7,14,17H2.
What are the key properties of 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 458.95 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chloro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).