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

C17H19ClFN5O3 — CID 19479032

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19ClFN5O3/c1-11-15(24(26)27)16(21(2)20-11)17(25)23-8-6-22(7-9-23)10-12-13(18)4-3-5-14(12)19/h3-5H,6-10H2,1-2H3
InChIKeyLRLARHXDBVJHMU-UHFFFAOYSA-N
MW395.82 g/mol
LogP2.39
Rot. Bonds4

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

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone (PubChem CID 19479032) has the molecular formula C17H19ClFN5O3 and a molecular weight of 395.82 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
PubChem CID19479032
Molecular FormulaC17H19ClFN5O3
Molecular Weight395.82 g/mol
Exact Mass395.12
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19ClFN5O3/c1-11-15(24(26)27)16(21(2)20-11)17(25)23-8-6-22(7-9-23)10-12-13(18)4-3-5-14(12)19/h3-5H,6-10H2,1-2H3
InChIKeyLRLARHXDBVJHMU-UHFFFAOYSA-N
XLogP2.39
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
CID 19553811
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944
[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55882469
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 55733558
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone (CID 19479032) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone is Cc1nn(C)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is LRLARHXDBVJHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O3/c1-11-15(24(26)27)16(21(2)20-11)17(25)23-8-6-22(7-9-23)10-12-13(18)4-3-5-14(12)19/h3-5H,6-10H2,1-2H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 395.82 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 19479032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).