3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one

C21H19N3O — CID 103598885

IUPAC3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(-c2ccccc2)c1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C21H19N3O/c25-21(24-12-11-20-19(15-24)14-22-23-20)10-9-16-5-4-8-18(13-16)17-6-2-1-3-7-17/h1-10,13-14H,11-12,15H2,(H,22,23)
InChIKeyGMWHTUHSDGVOHL-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.67
Rot. Bonds3

About 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one

3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one (PubChem CID 103598885) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
PubChem CID103598885
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(-c2ccccc2)c1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C21H19N3O/c25-21(24-12-11-20-19(15-24)14-22-23-20)10-9-16-5-4-8-18(13-16)17-6-2-1-3-7-17/h1-10,13-14H,11-12,15H2,(H,22,23)
InChIKeyGMWHTUHSDGVOHL-UHFFFAOYSA-N
XLogP3.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one (CID 103598885) is 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one is O=C(C=Cc1cccc(-c2ccccc2)c1)N1CCc2[nH]ncc2C1.
What is the InChIKey of 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one?
The InChIKey is GMWHTUHSDGVOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c25-21(24-12-11-20-19(15-24)14-22-23-20)10-9-16-5-4-8-18(13-16)17-6-2-1-3-7-17/h1-10,13-14H,11-12,15H2,(H,22,23).
What are the key properties of 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one?
3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 103598885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).