2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid

C17H21N3O2 — CID 125010591

IUPAC2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1cn[nH]c1[C@@H]1CCCN(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H21N3O2/c1-12-9-18-19-16(12)14-6-4-8-20(11-14)10-13-5-2-3-7-15(13)17(21)22/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,18,19)(H,21,22)/t14-/m1/s1
InChIKeyVKLJDZVOWKSETB-CQSZACIVSA-N
MW299.37 g/mol
LogP2.80
Rot. Bonds4

About 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid

2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 125010591) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID125010591
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1cn[nH]c1[C@@H]1CCCN(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H21N3O2/c1-12-9-18-19-16(12)14-6-4-8-20(11-14)10-13-5-2-3-7-15(13)17(21)22/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,18,19)(H,21,22)/t14-/m1/s1
InChIKeyVKLJDZVOWKSETB-CQSZACIVSA-N
XLogP2.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-phenylpyrimidine
CID 125009924
(3R)-1-(2,2-diphenylethyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 42479587
3-(4-methyl-1H-pyrazol-5-yl)-1-(2-phenylethyl)piperidine
CID 110270657
N-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110083044
[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124997224
3-(4-methyl-1H-pyrazol-5-yl)-1-[(1-methylpyrrol-2-yl)methyl]piperidine
CID 110106266
(3R)-3-(4-methyl-1H-pyrazol-5-yl)-1-[(1-methylpyrrol-2-yl)methyl]piperidine
CID 125026679
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]quinoline
CID 124973675
N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 95844793

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid (CID 125010591) is 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid is Cc1cn[nH]c1[C@@H]1CCCN(Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VKLJDZVOWKSETB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-9-18-19-16(12)14-6-4-8-20(11-14)10-13-5-2-3-7-15(13)17(21)22/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,18,19)(H,21,22)/t14-/m1/s1.
What are the key properties of 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 125010591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).