3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid

C15H17N3O2 — CID 122034612

IUPAC3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid
SMILESCn1cc(NCc2cccc(C(=O)O)c2)c(C2CC2)n1
InChIInChI=1S/C15H17N3O2/c1-18-9-13(14(17-18)11-5-6-11)16-8-10-3-2-4-12(7-10)15(19)20/h2-4,7,9,11,16H,5-6,8H2,1H3,(H,19,20)
InChIKeyQXEWIIPVQIQFLD-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.61
Rot. Bonds5

About 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid

3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid (PubChem CID 122034612) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid
PubChem CID122034612
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid
SMILESCn1cc(NCc2cccc(C(=O)O)c2)c(C2CC2)n1
InChIInChI=1S/C15H17N3O2/c1-18-9-13(14(17-18)11-5-6-11)16-8-10-3-2-4-12(7-10)15(19)20/h2-4,7,9,11,16H,5-6,8H2,1H3,(H,19,20)
InChIKeyQXEWIIPVQIQFLD-UHFFFAOYSA-N
XLogP2.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid
CID 122033543
3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid
CID 136958545
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624792
3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
CID 122029617

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid (CID 122034612) is 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid is Cn1cc(NCc2cccc(C(=O)O)c2)c(C2CC2)n1.
What is the InChIKey of 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid?
The InChIKey is QXEWIIPVQIQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18-9-13(14(17-18)11-5-6-11)16-8-10-3-2-4-12(7-10)15(19)20/h2-4,7,9,11,16H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid?
3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).