(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone

C21H17F2N3O — CID 150410886

IUPAC(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESO=C(C1=CC2=c3ccc(-c4cn[nH]c4)cc3=CCCC2=C1)N1CC(F)(F)C1
InChIInChI=1S/C21H17F2N3O/c22-21(23)11-26(12-21)20(27)16-7-15-3-1-2-14-6-13(17-9-24-25-10-17)4-5-18(14)19(15)8-16/h2,4-10H,1,3,11-12H2,(H,24,25)
InChIKeyHFTHFDBMXMGJOS-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.15
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (PubChem CID 150410886) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
PubChem CID150410886
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESO=C(C1=CC2=c3ccc(-c4cn[nH]c4)cc3=CCCC2=C1)N1CC(F)(F)C1
InChIInChI=1S/C21H17F2N3O/c22-21(23)11-26(12-21)20(27)16-7-15-3-1-2-14-6-13(17-9-24-25-10-17)4-5-18(14)19(15)8-16/h2,4-10H,1,3,11-12H2,(H,24,25)
InChIKeyHFTHFDBMXMGJOS-UHFFFAOYSA-N
XLogP2.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (CID 150410886) is (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is O=C(C1=CC2=c3ccc(-c4cn[nH]c4)cc3=CCCC2=C1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The InChIKey is HFTHFDBMXMGJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c22-21(23)11-26(12-21)20(27)16-7-15-3-1-2-14-6-13(17-9-24-25-10-17)4-5-18(14)19(15)8-16/h2,4-10H,1,3,11-12H2,(H,24,25).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone has a molecular weight of 365.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is sourced from PubChem (CID 150410886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).