[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone

C18H24N4O4 — CID 4134179

IUPAC[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1nn(Cc2ccc(C(=O)N3C(C)CCCC3C)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-11-6-5-7-12(2)21(11)18(23)16-9-8-15(26-16)10-20-14(4)17(22(24)25)13(3)19-20/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyUBWWUKLMUNSCKA-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.45
Rot. Bonds4

About [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 4134179) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID4134179
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1nn(Cc2ccc(C(=O)N3C(C)CCCC3C)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-11-6-5-7-12(2)21(11)18(23)16-9-8-15(26-16)10-20-14(4)17(22(24)25)13(3)19-20/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyUBWWUKLMUNSCKA-UHFFFAOYSA-N
XLogP3.45
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

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-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
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-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 4319123
[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-[2-(cyclohexen-1-yl)ethyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 660953
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

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 4134179) is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone is Cc1nn(Cc2ccc(C(=O)N3C(C)CCCC3C)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is UBWWUKLMUNSCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11-6-5-7-12(2)21(11)18(23)16-9-8-15(26-16)10-20-14(4)17(22(24)25)13(3)19-20/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 360.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 4134179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).