[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C17H20ClFN4O — CID 19473143

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1C
InChIInChI=1S/C17H20ClFN4O/c1-12-10-16(20-21(12)2)17(24)23-8-6-22(7-9-23)11-13-14(18)4-3-5-15(13)19/h3-5,10H,6-9,11H2,1-2H3
InChIKeyJJWPJPSSSHFQGF-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.48
Rot. Bonds3

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 19473143) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID19473143
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1C
InChIInChI=1S/C17H20ClFN4O/c1-12-10-16(20-21(12)2)17(24)23-8-6-22(7-9-23)11-13-14(18)4-3-5-15(13)19/h3-5,10H,6-9,11H2,1-2H3
InChIKeyJJWPJPSSSHFQGF-UHFFFAOYSA-N
XLogP2.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032
ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
CID 19279430
[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441606
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112838842
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 17026703
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514863
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 155279283

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 19473143) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1C.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is JJWPJPSSSHFQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-12-10-16(20-21(12)2)17(24)23-8-6-22(7-9-23)11-13-14(18)4-3-5-15(13)19/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 350.83 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 19473143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).