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

C20H27N3O2 — CID 72918999

IUPAC4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCCn1nc(C)c(CN2CCCC(c3ccc(C(=O)O)cc3)C2)c1C
InChIInChI=1S/C20H27N3O2/c1-4-23-15(3)19(14(2)21-23)13-22-11-5-6-18(12-22)16-7-9-17(10-8-16)20(24)25/h7-10,18H,4-6,11-13H2,1-3H3,(H,24,25)
InChIKeyBNAARUKRYQWQTC-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.60
Rot. Bonds5

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

4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 72918999) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID72918999
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCCn1nc(C)c(CN2CCCC(c3ccc(C(=O)O)cc3)C2)c1C
InChIInChI=1S/C20H27N3O2/c1-4-23-15(3)19(14(2)21-23)13-22-11-5-6-18(12-22)16-7-9-17(10-8-16)20(24)25/h7-10,18H,4-6,11-13H2,1-3H3,(H,24,25)
InChIKeyBNAARUKRYQWQTC-UHFFFAOYSA-N
XLogP3.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid (CID 72918999) is 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid is CCn1nc(C)c(CN2CCCC(c3ccc(C(=O)O)cc3)C2)c1C.
What is the InChIKey of 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is BNAARUKRYQWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-23-15(3)19(14(2)21-23)13-22-11-5-6-18(12-22)16-7-9-17(10-8-16)20(24)25/h7-10,18H,4-6,11-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 341.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72918999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).