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

C11H11N3O5 — CID 1091758

IUPAC5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O5/c1-6-10(14(17)18)7(2)13(12-6)5-8-3-4-9(19-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyWWNBPKPNFYJWDG-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.75
Rot. Bonds4

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

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 1091758) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID1091758
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O5/c1-6-10(14(17)18)7(2)13(12-6)5-8-3-4-9(19-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyWWNBPKPNFYJWDG-UHFFFAOYSA-N
XLogP1.75
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid methyl ester
CID 948805
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 658387
methyl 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoate
CID 674802
[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
[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
1-{[5-(methoxycarbonyl)-2-furyl]methyl}-2,3,5-trimethyl-1H-pyrazol-2-ium iodide
CID 2925865
Methyl 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 889878
5-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid
CID 921662
1-{[5-(methoxycarbonyl)furan-2-yl]methyl}-2,3,5-trimethyl-1H-pyrazol-2-ium
CID 921531
5-((4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)-2-furancarboxylic acid
CID 736773
1-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]-2,6-dimethylpiperidine
CID 4134179

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid (CID 1091758) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid is Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is WWNBPKPNFYJWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-6-10(14(17)18)7(2)13(12-6)5-8-3-4-9(19-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 1091758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).