sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate

C11H11N2NaO3 — CID 19616340

IUPACsodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCc1cc(C)n(Cc2ccc(C(=O)[O-])o2)n1.[Na+]
InChIInChI=1S/C11H12N2O3.Na/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15;/h3-5H,6H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyUBUAXCUSFOGENQ-UHFFFAOYSA-M
MW242.21 g/mol
LogP-2.49
Rot. Bonds3

About sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate

sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 19616340) has the molecular formula C11H11N2NaO3 and a molecular weight of 242.21 g/mol. Its IUPAC name is sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID19616340
Molecular FormulaC11H11N2NaO3
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namesodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCc1cc(C)n(Cc2ccc(C(=O)[O-])o2)n1.[Na+]
InChIInChI=1S/C11H12N2O3.Na/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15;/h3-5H,6H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyUBUAXCUSFOGENQ-UHFFFAOYSA-M
XLogP-2.49
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19466000
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 4770745
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 19465995
[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95330872
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19467753
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19466042
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 831746
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19466107
N-(2-bromo-4,6-difluorophenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 4694399
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 98332411
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide
CID 19466051
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 35333649

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate (CID 19616340) is sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate is Cc1cc(C)n(Cc2ccc(C(=O)[O-])o2)n1.[Na+].
What is the InChIKey of sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is UBUAXCUSFOGENQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O3.Na/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15;/h3-5H,6H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 242.21 g/mol, XLogP of -2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 19616340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).