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

C26H24N4O2 — CID 130248020

IUPAC1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIInChI=1S/C26H24N4O2/c1-2-25(31)29-16-6-7-20(18-29)30-24-14-15-27-17-23(24)26(28-30)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h2-5,8-15,17,20H,1,6-7,16,18H2/t20-/m1/s1
InChIKeySSJWXVTYUQWSMN-HXUWFJFHSA-N
MW424.50 g/mol
LogP5.24
Rot. Bonds5

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

1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130248020) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130248020
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIInChI=1S/C26H24N4O2/c1-2-25(31)29-16-6-7-20(18-29)30-24-14-15-27-17-23(24)26(28-30)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h2-5,8-15,17,20H,1,6-7,16,18H2/t20-/m1/s1
InChIKeySSJWXVTYUQWSMN-HXUWFJFHSA-N
XLogP5.24
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.24
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-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130248020) is 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SSJWXVTYUQWSMN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-25(31)29-16-6-7-20(18-29)30-24-14-15-27-17-23(24)26(28-30)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h2-5,8-15,17,20H,1,6-7,16,18H2/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).