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

C15H17N5O5 — CID 844756

IUPAC[4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O5/c1-10-12(20(23)24)13(17(2)16-10)15(22)19-7-5-18(6-8-19)14(21)11-4-3-9-25-11/h3-4,9H,5-8H2,1-2H3
InChIKeyZVCFUWRNWNVOHP-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.83
Rot. Bonds3

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

[4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 844756) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID844756
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name[4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O5/c1-10-12(20(23)24)13(17(2)16-10)15(22)19-7-5-18(6-8-19)14(21)11-4-3-9-25-11/h3-4,9H,5-8H2,1-2H3
InChIKeyZVCFUWRNWNVOHP-UHFFFAOYSA-N
XLogP0.83
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.83
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-nitro-1H-pyrazole-3-carboxamide
CID 712057
1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-4-(2-furoyl)piperazine
CID 844713
[5-[(3,5-Dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
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)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 4160611
2-(3,5-dimethyl-4-nitropyrazolyl)-N-(2-furylmethyl)acetamide
CID 824605
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2453904
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide
CID 2983815
N,N-diethyl-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furamide
CID 903500

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 844756) is [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is ZVCFUWRNWNVOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-10-12(20(23)24)13(17(2)16-10)15(22)19-7-5-18(6-8-19)14(21)11-4-3-9-25-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 347.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 844756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).