1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

C16H17F2N5O3 — CID 19531329

IUPAC1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C16H17F2N5O3/c17-14-3-1-2-12(16(14)18)9-20-4-6-21(7-5-20)15(24)11-22-10-13(8-19-22)23(25)26/h1-3,8,10H,4-7,9,11H2
InChIKeySSQIQCPIHBAYAZ-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.41
Rot. Bonds5

About 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 19531329) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID19531329
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C16H17F2N5O3/c17-14-3-1-2-12(16(14)18)9-20-4-6-21(7-5-20)15(24)11-22-10-13(8-19-22)23(25)26/h1-3,8,10H,4-7,9,11H2
InChIKeySSQIQCPIHBAYAZ-UHFFFAOYSA-N
XLogP1.41
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.41
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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19292852
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 19558464
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531529
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 60573569

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (CID 19531329) is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is SSQIQCPIHBAYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c17-14-3-1-2-12(16(14)18)9-20-4-6-21(7-5-20)15(24)11-22-10-13(8-19-22)23(25)26/h1-3,8,10H,4-7,9,11H2.
What are the key properties of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 365.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 19531329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).