4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid

C14H17N3O2 — CID 19624595

IUPAC4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCc1c(CNCc2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C14H17N3O2/c1-10-13(9-16-17(10)2)8-15-7-11-3-5-12(6-4-11)14(18)19/h3-6,9,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyYMEGHAISHOKRGT-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.72
Rot. Bonds5

About 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid

4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 19624595) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID19624595
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCc1c(CNCc2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C14H17N3O2/c1-10-13(9-16-17(10)2)8-15-7-11-3-5-12(6-4-11)14(18)19/h3-6,9,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyYMEGHAISHOKRGT-UHFFFAOYSA-N
XLogP1.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid (CID 19624595) is 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid is Cc1c(CNCc2ccc(C(=O)O)cc2)cnn1C.
What is the InChIKey of 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is YMEGHAISHOKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-13(9-16-17(10)2)8-15-7-11-3-5-12(6-4-11)14(18)19/h3-6,9,15H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid?
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 19624595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).