2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C17H20FN5O3 — CID 40681998

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20FN5O3/c1-12-17(23(25)26)13(2)22(19-12)11-16(24)21-9-7-20(8-10-21)15-6-4-3-5-14(15)18/h3-6H,7-11H2,1-2H3
InChIKeyMXEZJWBMWTXZRH-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.90
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 40681998) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID40681998
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20FN5O3/c1-12-17(23(25)26)13(2)22(19-12)11-16(24)21-9-7-20(8-10-21)15-6-4-3-5-14(15)18/h3-6H,7-11H2,1-2H3
InChIKeyMXEZJWBMWTXZRH-UHFFFAOYSA-N
XLogP1.90
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.90
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24652767
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 19558464
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 40681998) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is MXEZJWBMWTXZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-12-17(23(25)26)13(2)22(19-12)11-16(24)21-9-7-20(8-10-21)15-6-4-3-5-14(15)18/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 361.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 40681998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).