4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid

C19H25N3O2 — CID 72855292

IUPAC4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1nn(C)c(C)c1CN1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H25N3O2/c1-13-18(14(2)21(3)20-13)12-22-10-4-5-17(11-22)15-6-8-16(9-7-15)19(23)24/h6-9,17H,4-5,10-12H2,1-3H3,(H,23,24)
InChIKeyMMOZRWNICPXDCY-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.11
Rot. Bonds4

About 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid

4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 72855292) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID72855292
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1nn(C)c(C)c1CN1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H25N3O2/c1-13-18(14(2)21(3)20-13)12-22-10-4-5-17(11-22)15-6-8-16(9-7-15)19(23)24/h6-9,17H,4-5,10-12H2,1-3H3,(H,23,24)
InChIKeyMMOZRWNICPXDCY-UHFFFAOYSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid (CID 72855292) is 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid is Cc1nn(C)c(C)c1CN1CCCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is MMOZRWNICPXDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-18(14(2)21(3)20-13)12-22-10-4-5-17(11-22)15-6-8-16(9-7-15)19(23)24/h6-9,17H,4-5,10-12H2,1-3H3,(H,23,24).
What are the key properties of 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 327.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72855292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).