2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid

C17H17N3O3 — CID 167947679

IUPAC2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid
SMILESCc1ccc(-c2[nH]ncc2CNc2cccc(C(=O)O)c2C)o1
InChIInChI=1S/C17H17N3O3/c1-10-6-7-15(23-10)16-12(9-19-20-16)8-18-14-5-3-4-13(11(14)2)17(21)22/h3-7,9,18H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWJILWZAIWSNUQH-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.60
Rot. Bonds5

About 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid

2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid (PubChem CID 167947679) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid
PubChem CID167947679
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid
SMILESCc1ccc(-c2[nH]ncc2CNc2cccc(C(=O)O)c2C)o1
InChIInChI=1S/C17H17N3O3/c1-10-6-7-15(23-10)16-12(9-19-20-16)8-18-14-5-3-4-13(11(14)2)17(21)22/h3-7,9,18H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWJILWZAIWSNUQH-UHFFFAOYSA-N
XLogP3.60
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid (CID 167947679) is 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid is Cc1ccc(-c2[nH]ncc2CNc2cccc(C(=O)O)c2C)o1.
What is the InChIKey of 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid?
The InChIKey is WJILWZAIWSNUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-6-7-15(23-10)16-12(9-19-20-16)8-18-14-5-3-4-13(11(14)2)17(21)22/h3-7,9,18H,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid?
2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 167947679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).