3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid

C17H21N3O2 — CID 122033543

IUPAC3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid
SMILESCc1c(NCc2cccc(C(=O)O)c2)cnn1C1CCCC1
InChIInChI=1S/C17H21N3O2/c1-12-16(11-19-20(12)15-7-2-3-8-15)18-10-13-5-4-6-14(9-13)17(21)22/h4-6,9,11,15,18H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyOWOIBHHEJAMJBD-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.62
Rot. Bonds5

About 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid

3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid (PubChem CID 122033543) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid
PubChem CID122033543
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid
SMILESCc1c(NCc2cccc(C(=O)O)c2)cnn1C1CCCC1
InChIInChI=1S/C17H21N3O2/c1-12-16(11-19-20(12)15-7-2-3-8-15)18-10-13-5-4-6-14(9-13)17(21)22/h4-6,9,11,15,18H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyOWOIBHHEJAMJBD-UHFFFAOYSA-N
XLogP3.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid
CID 122034612
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[2-[(2-cyclopentylpyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 120535538
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239
4-benzyl-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
CID 138023187
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
CID 122034036
1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515478
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid (CID 122033543) is 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid is Cc1c(NCc2cccc(C(=O)O)c2)cnn1C1CCCC1.
What is the InChIKey of 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid?
The InChIKey is OWOIBHHEJAMJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-16(11-19-20(12)15-7-2-3-8-15)18-10-13-5-4-6-14(9-13)17(21)22/h4-6,9,11,15,18H,2-3,7-8,10H2,1H3,(H,21,22).
What are the key properties of 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid?
3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122033543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).