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

C14H13N5O4 — CID 4770577

IUPAC[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O4/c1-9-13(19(21)22)10(2)18(16-9)8-11-4-5-12(23-11)14(20)17-7-3-6-15-17/h3-7H,8H2,1-2H3
InChIKeyFCSNKXLMAFQFIH-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.93
Rot. Bonds4

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

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone (PubChem CID 4770577) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
PubChem CID4770577
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O4/c1-9-13(19(21)22)10(2)18(16-9)8-11-4-5-12(23-11)14(20)17-7-3-6-15-17/h3-7H,8H2,1-2H3
InChIKeyFCSNKXLMAFQFIH-UHFFFAOYSA-N
XLogP1.93
TPSA108.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.93
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

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 4769389
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
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
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 4748546
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
N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020933
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 4536390
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 4765802
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone (CID 4770577) is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone is Cc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The InChIKey is FCSNKXLMAFQFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-9-13(19(21)22)10(2)18(16-9)8-11-4-5-12(23-11)14(20)17-7-3-6-15-17/h3-7H,8H2,1-2H3.
What are the key properties of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone has a molecular weight of 315.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 4770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).