5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid

C14H19N3O3 — CID 114536261

IUPAC5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid
SMILESCc1cc(C)n(CCCNCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C14H19N3O3/c1-10-8-11(2)17(16-10)7-3-6-15-9-12-4-5-13(20-12)14(18)19/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyGLKWEJFDVRWZII-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.97
Rot. Bonds7

About 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid

5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid (PubChem CID 114536261) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid
PubChem CID114536261
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid
SMILESCc1cc(C)n(CCCNCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C14H19N3O3/c1-10-8-11(2)17(16-10)7-3-6-15-9-12-4-5-13(20-12)14(18)19/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyGLKWEJFDVRWZII-UHFFFAOYSA-N
XLogP1.97
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]pyridine-2-carboxylic acid
CID 106904990
N-[(6-chloro-3-pyridinyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78840554
3-(3,5-dimethylpyrazol-1-yl)-N-(2-phenylethyl)propan-1-amine
CID 115572658
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114537305
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935
N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115572090
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467311
4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one
CID 9265888
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19467609
N-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophen-3-yl]acetamide
CID 115674351
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid (CID 114536261) is 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid is Cc1cc(C)n(CCCNCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid?
The InChIKey is GLKWEJFDVRWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-8-11(2)17(16-10)7-3-6-15-9-12-4-5-13(20-12)14(18)19/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid?
5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114536261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).