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

C16H19N5O5 — CID 2453904

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O5/c1-11-15(21(24)25)12(2)20(17-11)10-14(22)18-5-7-19(8-6-18)16(23)13-4-3-9-26-13/h3-4,9H,5-8,10H2,1-2H3
InChIKeyKOGVLCRAVXIFDI-UHFFFAOYSA-N
MW361.36 g/mol
LogP0.99
Rot. Bonds4

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2453904) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2453904
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O5/c1-11-15(21(24)25)12(2)20(17-11)10-14(22)18-5-7-19(8-6-18)16(23)13-4-3-9-26-13/h3-4,9H,5-8,10H2,1-2H3
InChIKeyKOGVLCRAVXIFDI-UHFFFAOYSA-N
XLogP0.99
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.99
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

N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 712057
1-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]azepane
CID 844093
5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid methyl ester
CID 948805
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 6499777
n-(3-(3,5-Dimethyl-1h-pyrazol-1-yl)propyl)furan-2-carboxamide
CID 19293679
1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-4-(2-furoyl)piperazine
CID 844713
1-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]-4-(4-methoxyphenyl)piperazine
CID 998489
1-(2-furoyl)-4-({4-nitro-1H-pyrazol-3-yl}carbonyl)piperazine
CID 1225626
[5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5152527
4-nitro-3,5-dimethyl-1-{[5-(1-pyrrolidinylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 5077587
1-(2-furoyl)-4-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]piperazine
CID 1000981
3,5-bis(difluoromethyl)-1-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 4160611

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2453904) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is KOGVLCRAVXIFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-11-15(21(24)25)12(2)20(17-11)10-14(22)18-5-7-19(8-6-18)16(23)13-4-3-9-26-13/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 361.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2453904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).