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

C15H18BrN5O4 — CID 19528016

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C15H18BrN5O4/c1-11-14(16)15(21(23)24)17-20(11)10-13(22)19-6-4-18(5-7-19)9-12-3-2-8-25-12/h2-3,8H,4-7,9-10H2,1H3
InChIKeyFMTOHFLEWQKPSJ-UHFFFAOYSA-N
MW412.24 g/mol
LogP1.80
Rot. Bonds5

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 19528016) has the molecular formula C15H18BrN5O4 and a molecular weight of 412.24 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID19528016
Molecular FormulaC15H18BrN5O4
Molecular Weight412.24 g/mol
Exact Mass411.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C15H18BrN5O4/c1-11-14(16)15(21(23)24)17-20(11)10-13(22)19-6-4-18(5-7-19)9-12-3-2-8-25-12/h2-3,8H,4-7,9-10H2,1H3
InChIKeyFMTOHFLEWQKPSJ-UHFFFAOYSA-N
XLogP1.80
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527980
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 35334673
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51305771
2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 61113519
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-(2-bromophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073906
1-[4-(furan-2-ylmethyl)piperazin-1-yl]nonane-1,8-dione
CID 75394752

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone (CID 19528016) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is FMTOHFLEWQKPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O4/c1-11-14(16)15(21(23)24)17-20(11)10-13(22)19-6-4-18(5-7-19)9-12-3-2-8-25-12/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 412.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 19528016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).