2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone

C17H18F2N4O2 — CID 24811300

IUPAC2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1F
InChIInChI=1S/C17H18F2N4O2/c1-11-15(19)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(18)5-3-12/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyZKRAGZLKIVHHHY-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.64
Rot. Bonds4

About 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 24811300) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID24811300
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1F
InChIInChI=1S/C17H18F2N4O2/c1-11-15(19)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(18)5-3-12/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyZKRAGZLKIVHHHY-UHFFFAOYSA-N
XLogP1.64
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tinlarebant
CID 92044505
N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
(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
US10022354, Example 183
CID 121279732
phenyl(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methanone
CID 17582198
(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-1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}-4-(2,5-difluorophenyl)butan-1-one
CID 23645934
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 118483410
3-[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carbonitrile
CID 118483425
1-[3-[4-[3,5-Bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 118483501

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (CID 24811300) is 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1F.
What is the InChIKey of 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is ZKRAGZLKIVHHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-11-15(19)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(18)5-3-12/h2-5H,6-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 348.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 24811300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).