[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

C16H18FN5O3 — CID 19279160

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C16H18FN5O3/c1-19-11-14(22(24)25)15(18-19)16(23)21-7-5-20(6-8-21)10-12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyZEDZUSVNGCATLK-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.43
Rot. Bonds4

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 19279160) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID19279160
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C16H18FN5O3/c1-19-11-14(22(24)25)15(18-19)16(23)21-7-5-20(6-8-21)10-12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyZEDZUSVNGCATLK-UHFFFAOYSA-N
XLogP1.43
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.43
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

(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297312
(4-chloro-1-methylpyrazol-3-yl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279143
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472417
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70730781
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 91959385

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 19279160) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is ZEDZUSVNGCATLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3/c1-19-11-14(22(24)25)15(18-19)16(23)21-7-5-20(6-8-21)10-12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 347.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 19279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).