4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid

C13H15N3O2 — CID 19624593

IUPAC4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCn1cc(CNCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C13H15N3O2/c1-16-9-11(8-15-16)7-14-6-10-2-4-12(5-3-10)13(17)18/h2-5,8-9,14H,6-7H2,1H3,(H,17,18)
InChIKeyUJYHYXBJWYORGO-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.41
Rot. Bonds5

About 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid

4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 19624593) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID19624593
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCn1cc(CNCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C13H15N3O2/c1-16-9-11(8-15-16)7-14-6-10-2-4-12(5-3-10)13(17)18/h2-5,8-9,14H,6-7H2,1H3,(H,17,18)
InChIKeyUJYHYXBJWYORGO-UHFFFAOYSA-N
XLogP1.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 43361422
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 28600347
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 103004734
N-[(1-methylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60707327
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]propanoic acid
CID 61350630
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
CID 61198132

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid (CID 19624593) is 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid is Cn1cc(CNCc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is UJYHYXBJWYORGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-9-11(8-15-16)7-14-6-10-2-4-12(5-3-10)13(17)18/h2-5,8-9,14H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 19624593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).