furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

C13H13N5O5 — CID 1225626

IUPACfuran-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13N5O5/c19-12(10-2-1-7-23-10)16-3-5-17(6-4-16)13(20)11-9(18(21)22)8-14-15-11/h1-2,7-8H,3-6H2,(H,14,15)
InChIKeyLOGUCZQPTAKPOL-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.51
Rot. Bonds3

About furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 1225626) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID1225626
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Namefuran-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13N5O5/c19-12(10-2-1-7-23-10)16-3-5-17(6-4-16)13(20)11-9(18(21)22)8-14-15-11/h1-2,7-8H,3-6H2,(H,14,15)
InChIKeyLOGUCZQPTAKPOL-UHFFFAOYSA-N
XLogP0.51
TPSA125.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
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

N-(furan-2-ylmethyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 712057
1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-4-(2-furoyl)piperazine
CID 844713
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2453904
[4-(2,5-Dimethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844756
furan-2-yl-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 84257099
N-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide
CID 75484199
N-(4-fluorophenyl)-4-(furan-2-carbonylamino)-1H-pyrazole-5-carboxamide
CID 59733508
4-(furan-2-carbonylamino)-N-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxamide
CID 140089318
4-(furan-2-carbonylamino)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 140089378
N-(2,2-difluoroethyl)-4-(furan-2-carbonylamino)-1H-pyrazole-5-carboxamide
CID 140089386
4-amino-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 63103958
furan-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 110854696

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (CID 1225626) is furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])CC1.
What is the InChIKey of furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is LOGUCZQPTAKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c19-12(10-2-1-7-23-10)16-3-5-17(6-4-16)13(20)11-9(18(21)22)8-14-15-11/h1-2,7-8H,3-6H2,(H,14,15).
What are the key properties of furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 319.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(4-nitro-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1225626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).