5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid

C11H13N3O3 — CID 63317797

IUPAC5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
SMILESCc1[nH]ncc1CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H13N3O3/c1-7-8(5-13-14-7)4-12-6-9-2-3-10(17-9)11(15)16/h2-3,5,12H,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyTWDIBGLJIQSPLP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.30
Rot. Bonds5

About 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid

5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid (PubChem CID 63317797) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
PubChem CID63317797
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid
SMILESCc1[nH]ncc1CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H13N3O3/c1-7-8(5-13-14-7)4-12-6-9-2-3-10(17-9)11(15)16/h2-3,5,12H,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyTWDIBGLJIQSPLP-UHFFFAOYSA-N
XLogP1.30
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 658387
N-butyl-5-(3-methyl-1H-pyrazol-4-yl)-2-furamide
CID 122568418
5-[[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 19620635
5-[[3-(Trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 19620751
3-Methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 43670359
5-(difluoromethylsulfanylmethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
CID 61021780
5-[[[1-(2-Fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 75513499
5-[[[1-(4-Fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 75513502
Methyl 5-[[4-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 109969768
5-[[[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid
CID 119246036
5-[[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]furan-2-carboxylic acid
CID 119246060
5-[[[1-Tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 119246214

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid (CID 63317797) is 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid is Cc1[nH]ncc1CNCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid?
The InChIKey is TWDIBGLJIQSPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-8(5-13-14-7)4-12-6-9-2-3-10(17-9)11(15)16/h2-3,5,12H,4,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid?
5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).