3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid

C17H20BrN3O2 — CID 136575207

IUPAC3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCn1nccc1C1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C17H20BrN3O2/c1-20-16(4-7-19-20)12-5-8-21(9-6-12)11-14-3-2-13(17(22)23)10-15(14)18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23)
InChIKeyJLSKDKRRBCNXBM-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.26
Rot. Bonds4

About 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid

3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 136575207) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID136575207
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCn1nccc1C1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C17H20BrN3O2/c1-20-16(4-7-19-20)12-5-8-21(9-6-12)11-14-3-2-13(17(22)23)10-15(14)18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23)
InChIKeyJLSKDKRRBCNXBM-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid (CID 136575207) is 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid is Cn1nccc1C1CCN(Cc2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JLSKDKRRBCNXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-20-16(4-7-19-20)12-5-8-21(9-6-12)11-14-3-2-13(17(22)23)10-15(14)18/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,22,23).
What are the key properties of 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 378.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136575207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).