[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone

C15H18N4O4 — CID 5077587

IUPAC[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCCC3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-10-14(19(21)22)11(2)18(16-10)9-12-5-6-13(23-12)15(20)17-7-3-4-8-17/h5-6H,3-4,7-9H2,1-2H3
InChIKeyCOXRCGPIYMHPKW-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.29
Rot. Bonds4

About [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 5077587) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID5077587
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCCC3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-10-14(19(21)22)11(2)18(16-10)9-12-5-6-13(23-12)15(20)17-7-3-4-8-17/h5-6H,3-4,7-9H2,1-2H3
InChIKeyCOXRCGPIYMHPKW-UHFFFAOYSA-N
XLogP2.29
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.29
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

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
CID 4770577
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428172
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 4774266
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 4748546
N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020933
2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
CID 170885457
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 4536390

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 5077587) is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone is Cc1nn(Cc2ccc(C(=O)N3CCCC3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is COXRCGPIYMHPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-14(19(21)22)11(2)18(16-10)9-12-5-6-13(23-12)15(20)17-7-3-4-8-17/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 318.33 g/mol, XLogP of 2.29, 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 5077587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).