1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone

C18H20F3N3O — CID 26358743

IUPAC1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
SMILESCCc1cn[nH]c1C1CCN(C(=O)Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C18H20F3N3O/c1-2-11-10-22-23-18(11)12-5-7-24(8-6-12)16(25)9-13-14(19)3-4-15(20)17(13)21/h3-4,10,12H,2,5-9H2,1H3,(H,22,23)
InChIKeyVWOPKVKAECOSKQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone

1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone (PubChem CID 26358743) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
PubChem CID26358743
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
SMILESCCc1cn[nH]c1C1CCN(C(=O)Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C18H20F3N3O/c1-2-11-10-22-23-18(11)12-5-7-24(8-6-12)16(25)9-13-14(19)3-4-15(20)17(13)21/h3-4,10,12H,2,5-9H2,1H3,(H,22,23)
InChIKeyVWOPKVKAECOSKQ-UHFFFAOYSA-N
XLogP3.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645932
2-Phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 7694329
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
CID 23645917
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645918
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645925
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645928
(3R)-3-amino-1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}-4-(2,5-difluorophenyl)butan-1-one
CID 23645934
N-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 23654751
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-fluoro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995073
1-(3-(4-Fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one
CID 57076369
1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone
CID 117671051
1-(3-Phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 7694334

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
The IUPAC name of 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone (CID 26358743) is 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone is CCc1cn[nH]c1C1CCN(C(=O)Cc2c(F)ccc(F)c2F)CC1.
What is the InChIKey of 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
The InChIKey is VWOPKVKAECOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-2-11-10-22-23-18(11)12-5-7-24(8-6-12)16(25)9-13-14(19)3-4-15(20)17(13)21/h3-4,10,12H,2,5-9H2,1H3,(H,22,23).
What are the key properties of 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone has a molecular weight of 351.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone is sourced from PubChem (CID 26358743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).