3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

C21H23N3O — CID 145116772

IUPAC3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESO=C(CCC1=CCCC=C1)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C21H23N3O/c25-20(12-11-16-7-3-1-4-8-16)24-14-13-19-18(15-24)21(23-22-19)17-9-5-2-6-10-17/h2-3,5-10H,1,4,11-15H2,(H,22,23)
InChIKeyWWADYIOYWUDGGN-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.02
Rot. Bonds4

About 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (PubChem CID 145116772) has the molecular formula C21H23N3O and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
PubChem CID145116772
Molecular FormulaC21H23N3O
Molecular Weight333.43 g/mol
Exact Mass333.18
IUPAC Name3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESO=C(CCC1=CCCC=C1)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C21H23N3O/c25-20(12-11-16-7-3-1-4-8-16)24-14-13-19-18(15-24)21(23-22-19)17-9-5-2-6-10-17/h2-3,5-10H,1,4,11-15H2,(H,22,23)
InChIKeyWWADYIOYWUDGGN-UHFFFAOYSA-N
XLogP4.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (CID 145116772) is 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is O=C(CCC1=CCCC=C1)N1CCc2[nH]nc(-c3ccccc3)c2C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The InChIKey is WWADYIOYWUDGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c25-20(12-11-16-7-3-1-4-8-16)24-14-13-19-18(15-24)21(23-22-19)17-9-5-2-6-10-17/h2-3,5-10H,1,4,11-15H2,(H,22,23).
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one has a molecular weight of 333.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 145116772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).