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

C12H13N3O5 — CID 948805

IUPACmethyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIInChI=1S/C12H13N3O5/c1-7-11(15(17)18)8(2)14(13-7)6-9-4-5-10(20-9)12(16)19-3/h4-5H,6H2,1-3H3
InChIKeyNKMLPDFXBCJEHK-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.84
Rot. Bonds4

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

methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 948805) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID948805
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namemethyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIInChI=1S/C12H13N3O5/c1-7-11(15(17)18)8(2)14(13-7)6-9-4-5-10(20-9)12(16)19-3/h4-5H,6H2,1-3H3
InChIKeyNKMLPDFXBCJEHK-UHFFFAOYSA-N
XLogP1.84
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-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-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
4-nitro-3,5-dimethyl-1-{[5-(1-pyrrolidinylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 5077587
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
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2453904
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 1091758
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate (CID 948805) is methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1.
What is the InChIKey of methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is NKMLPDFXBCJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-7-11(15(17)18)8(2)14(13-7)6-9-4-5-10(20-9)12(16)19-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 948805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).