1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one

C18H22FN5O3 — CID 19560297

IUPAC1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H22FN5O3/c1-14-12-17(24(26)27)20-23(14)7-6-18(25)22-10-8-21(9-11-22)13-15-4-2-3-5-16(15)19/h2-5,12H,6-11,13H2,1H3
InChIKeyJDARDSCWNSUSAM-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.97
Rot. Bonds6

About 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one

1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (PubChem CID 19560297) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
PubChem CID19560297
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H22FN5O3/c1-14-12-17(24(26)27)20-23(14)7-6-18(25)22-10-8-21(9-11-22)13-15-4-2-3-5-16(15)19/h2-5,12H,6-11,13H2,1H3
InChIKeyJDARDSCWNSUSAM-UHFFFAOYSA-N
XLogP1.97
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.97
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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 19558464
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110
2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492258
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527457
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560308
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531529

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (CID 19560297) is 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is Cc1cc([N+](=O)[O-])nn1CCC(=O)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The InChIKey is JDARDSCWNSUSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-14-12-17(24(26)27)20-23(14)7-6-18(25)22-10-8-21(9-11-22)13-15-4-2-3-5-16(15)19/h2-5,12H,6-11,13H2,1H3.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 375.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19560297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).