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

C17H18BrF2N5O3 — CID 19528000

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C17H18BrF2N5O3/c1-11-15(18)17(25(27)28)21-24(11)10-14(26)23-7-5-22(6-8-23)9-12-3-2-4-13(19)16(12)20/h2-4H,5-10H2,1H3
InChIKeyGIHBBXSHKOVUNZ-UHFFFAOYSA-N
MW458.26 g/mol
LogP2.48
Rot. Bonds5

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19528000) has the molecular formula C17H18BrF2N5O3 and a molecular weight of 458.26 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19528000
Molecular FormulaC17H18BrF2N5O3
Molecular Weight458.26 g/mol
Exact Mass457.06
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C17H18BrF2N5O3/c1-11-15(18)17(25(27)28)21-24(11)10-14(26)23-7-5-22(6-8-23)9-12-3-2-4-13(19)16(12)20/h2-4H,5-10H2,1H3
InChIKeyGIHBBXSHKOVUNZ-UHFFFAOYSA-N
XLogP2.48
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 52.48
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-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 19528016
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
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527980
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19487314
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527457

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone (CID 19528000) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is GIHBBXSHKOVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N5O3/c1-11-15(18)17(25(27)28)21-24(11)10-14(26)23-7-5-22(6-8-23)9-12-3-2-4-13(19)16(12)20/h2-4H,5-10H2,1H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 458.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19528000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).