3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

C17H21N3O2 — CID 110106382

IUPAC3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(Cc3ccn[nH]3)C2)c1
InChIInChI=1S/C17H21N3O2/c21-17(22)15-5-1-3-13(9-15)11-20-8-2-4-14(12-20)10-16-6-7-18-19-16/h1,3,5-7,9,14H,2,4,8,10-12H2,(H,18,19)(H,21,22)
InChIKeyZVZCWXVUGRPXPR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.56
Rot. Bonds5

About 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 110106382) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID110106382
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(Cc3ccn[nH]3)C2)c1
InChIInChI=1S/C17H21N3O2/c21-17(22)15-5-1-3-13(9-15)11-20-8-2-4-14(12-20)10-16-6-7-18-19-16/h1,3,5-7,9,14H,2,4,8,10-12H2,(H,18,19)(H,21,22)
InChIKeyZVZCWXVUGRPXPR-UHFFFAOYSA-N
XLogP2.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
2-[2-[[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 125017599
3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 122032951
2-methyl-6-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 110106337
2-(3-fluorophenyl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124979428
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 124940852
1-benzyl-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
CID 47072465
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
2-pyrazol-1-yl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124968736
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (CID 110106382) is 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(Cc3ccn[nH]3)C2)c1.
What is the InChIKey of 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZVZCWXVUGRPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(22)15-5-1-3-13(9-15)11-20-8-2-4-14(12-20)10-16-6-7-18-19-16/h1,3,5-7,9,14H,2,4,8,10-12H2,(H,18,19)(H,21,22).
What are the key properties of 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110106382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).