1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one

C18H22F2N4O — CID 19536460

IUPAC1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(C(C)C(=O)N2CCN(Cc3cccc(F)c3F)CC2)n1
InChIInChI=1S/C18H22F2N4O/c1-13-6-7-24(21-13)14(2)18(25)23-10-8-22(9-11-23)12-15-4-3-5-16(19)17(15)20/h3-7,14H,8-12H2,1-2H3
InChIKeyLKVRPLCOEOJTFG-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one

1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 19536460) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID19536460
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(C(C)C(=O)N2CCN(Cc3cccc(F)c3F)CC2)n1
InChIInChI=1S/C18H22F2N4O/c1-13-6-7-24(21-13)14(2)18(25)23-10-8-22(9-11-23)12-15-4-3-5-16(19)17(15)20/h3-7,14H,8-12H2,1-2H3
InChIKeyLKVRPLCOEOJTFG-UHFFFAOYSA-N
XLogP2.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504984
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536413
1-[(2,3-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 170657560
1-[1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506225
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
(4-chloro-1H-pyrazol-5-yl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514719
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
CID 19496196
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
CID 19536591
2-(3-methylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536478
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one (CID 19536460) is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(C(C)C(=O)N2CCN(Cc3cccc(F)c3F)CC2)n1.
What is the InChIKey of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is LKVRPLCOEOJTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-13-6-7-24(21-13)14(2)18(25)23-10-8-22(9-11-23)12-15-4-3-5-16(19)17(15)20/h3-7,14H,8-12H2,1-2H3.
What are the key properties of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one?
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 348.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).