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

C17H20FN5O3 — CID 19558492

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN5O3/c18-15-3-1-14(2-4-15)12-20-7-9-21(10-8-20)17(24)5-6-22-13-16(11-19-22)23(25)26/h1-4,11,13H,5-10,12H2
InChIKeyNKSDFTAHALBKSV-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.66
Rot. Bonds6

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

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19558492) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID19558492
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN5O3/c18-15-3-1-14(2-4-15)12-20-7-9-21(10-8-20)17(24)5-6-22-13-16(11-19-22)23(25)26/h1-4,11,13H,5-10,12H2
InChIKeyNKSDFTAHALBKSV-UHFFFAOYSA-N
XLogP1.66
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.66
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-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 60573569
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19292852
1-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470721
3-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560484
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175651

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (CID 19558492) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is O=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is NKSDFTAHALBKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c18-15-3-1-14(2-4-15)12-20-7-9-21(10-8-20)17(24)5-6-22-13-16(11-19-22)23(25)26/h1-4,11,13H,5-10,12H2.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 361.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19558492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).