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

C20H21N5O6 — CID 1000981

IUPAC[4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O6/c1-13-18(25(28)29)14(2)24(21-13)12-15-5-6-17(31-15)20(27)23-9-7-22(8-10-23)19(26)16-4-3-11-30-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyVBEGDYOIYWHPHY-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.24
Rot. Bonds5

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

[4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 1000981) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID1000981
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name[4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O6/c1-13-18(25(28)29)14(2)24(21-13)12-15-5-6-17(31-15)20(27)23-9-7-22(8-10-23)19(26)16-4-3-11-30-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyVBEGDYOIYWHPHY-UHFFFAOYSA-N
XLogP2.24
TPSA127.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[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
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
[5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5152527
[5-[(4-Nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 844629
4-nitro-3,5-dimethyl-1-{[5-(1-pyrrolidinylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 5077587
N-(furan-2-ylmethyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 844754
[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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 1000981) is [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is VBEGDYOIYWHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-13-18(25(28)29)14(2)24(21-13)12-15-5-6-17(31-15)20(27)23-9-7-22(8-10-23)19(26)16-4-3-11-30-16/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 427.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1000981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).