1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one

C22H21N3O — CID 57267212

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c(-c2ccccc2)nn2ccccc12)N1C2CCC1CC2
InChIInChI=1S/C22H21N3O/c26-21(25-17-9-10-18(25)12-11-17)14-13-19-20-8-4-5-15-24(20)23-22(19)16-6-2-1-3-7-16/h1-8,13-15,17-18H,9-12H2
InChIKeyQDZPBHUKAMFFPR-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.17
Rot. Bonds3

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one (PubChem CID 57267212) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
PubChem CID57267212
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c(-c2ccccc2)nn2ccccc12)N1C2CCC1CC2
InChIInChI=1S/C22H21N3O/c26-21(25-17-9-10-18(25)12-11-17)14-13-19-20-8-4-5-15-24(20)23-22(19)16-6-2-1-3-7-16/h1-8,13-15,17-18H,9-12H2
InChIKeyQDZPBHUKAMFFPR-UHFFFAOYSA-N
XLogP4.17
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one (CID 57267212) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one is O=C(C=Cc1c(-c2ccccc2)nn2ccccc12)N1C2CCC1CC2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is QDZPBHUKAMFFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c26-21(25-17-9-10-18(25)12-11-17)14-13-19-20-8-4-5-15-24(20)23-22(19)16-6-2-1-3-7-16/h1-8,13-15,17-18H,9-12H2.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 343.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 57267212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).