1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

C17H19F2N5O3 — CID 19531543

IUPAC1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C17H19F2N5O3/c1-12-9-15(24(26)27)20-23(12)11-16(25)22-7-5-21(6-8-22)10-13-3-2-4-14(18)17(13)19/h2-4,9H,5-8,10-11H2,1H3
InChIKeyTXJVYIMBDQBLGJ-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.72
Rot. Bonds5

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

1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 19531543) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID19531543
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C17H19F2N5O3/c1-12-9-15(24(26)27)20-23(12)11-16(25)22-7-5-21(6-8-22)10-13-3-2-4-14(18)17(13)19/h2-4,9H,5-8,10-11H2,1H3
InChIKeyTXJVYIMBDQBLGJ-UHFFFAOYSA-N
XLogP1.72
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.72
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-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
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
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527457
2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19487314
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496711

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 19531543) is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is TXJVYIMBDQBLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c1-12-9-15(24(26)27)20-23(12)11-16(25)22-7-5-21(6-8-22)10-13-3-2-4-14(18)17(13)19/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 379.37 g/mol, XLogP of 1.72, 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-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 19531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).