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

C25H27N3O — CID 152633937

IUPAC(3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESCC1(C)CCCN(C(=O)C2=CC3=c4ccc(-c5cn[nH]c5)cc4=CCCC3=C2)C1
InChIInChI=1S/C25H27N3O/c1-25(2)9-4-10-28(16-25)24(29)20-12-19-6-3-5-18-11-17(21-14-26-27-15-21)7-8-22(18)23(19)13-20/h5,7-8,11-15H,3-4,6,9-10,16H2,1-2H3,(H,26,27)
InChIKeyZECVQWJRGOHQDT-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.32
Rot. Bonds2

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

(3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (PubChem CID 152633937) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
PubChem CID152633937
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESCC1(C)CCCN(C(=O)C2=CC3=c4ccc(-c5cn[nH]c5)cc4=CCCC3=C2)C1
InChIInChI=1S/C25H27N3O/c1-25(2)9-4-10-28(16-25)24(29)20-12-19-6-3-5-18-11-17(21-14-26-27-15-21)7-8-22(18)23(19)13-20/h5,7-8,11-15H,3-4,6,9-10,16H2,1-2H3,(H,26,27)
InChIKeyZECVQWJRGOHQDT-UHFFFAOYSA-N
XLogP3.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
CID 150410886
(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
CID 151752494
1-(cyclobutylmethyl)-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 24989441
ethane;2-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4,5-dihydroisoindole-1,3-dione
CID 144549920
ethane;(E)-4-methyl-2-[(Z)-prop-1-enyl]-1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]pent-2-en-1-one
CID 145069935
4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methyl-5-(1H-pyrazol-4-yl)pyridin-2-one
CID 146626293
[4-(dimethylamino)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulen-2-yl]methanone
CID 149999712
(4-methylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulen-2-yl]methanone
CID 149999751
(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
CID 150166386
[4-(hydroxymethyl)piperidin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulen-2-yl]methanone
CID 152145272
cyclopropyl-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulene-2-carbonyl]piperazin-1-yl]methanone
CID 152487646
(3-methylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydroazulen-2-yl]methanone
CID 152662041

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (CID 152633937) is (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is CC1(C)CCCN(C(=O)C2=CC3=c4ccc(-c5cn[nH]c5)cc4=CCCC3=C2)C1.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The InChIKey is ZECVQWJRGOHQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-25(2)9-4-10-28(16-25)24(29)20-12-19-6-3-5-18-11-17(21-14-26-27-15-21)7-8-22(18)23(19)13-20/h5,7-8,11-15H,3-4,6,9-10,16H2,1-2H3,(H,26,27).
What are the key properties of (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
(3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone has a molecular weight of 385.51 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is sourced from PubChem (CID 152633937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).