4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid

C18H23N3O2 — CID 167752557

IUPAC4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cccc(C2(C(=O)O)CCN(Cc3[nH]ncc3C)CC2)c1
InChIInChI=1S/C18H23N3O2/c1-13-4-3-5-15(10-13)18(17(22)23)6-8-21(9-7-18)12-16-14(2)11-19-20-16/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyFFHJOHPRQYAGCR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.64
Rot. Bonds4

About 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid

4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 167752557) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid
PubChem CID167752557
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cccc(C2(C(=O)O)CCN(Cc3[nH]ncc3C)CC2)c1
InChIInChI=1S/C18H23N3O2/c1-13-4-3-5-15(10-13)18(17(22)23)6-8-21(9-7-18)12-16-14(2)11-19-20-16/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyFFHJOHPRQYAGCR-UHFFFAOYSA-N
XLogP2.64
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid (CID 167752557) is 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid is Cc1cccc(C2(C(=O)O)CCN(Cc3[nH]ncc3C)CC2)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is FFHJOHPRQYAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-4-3-5-15(10-13)18(17(22)23)6-8-21(9-7-18)12-16-14(2)11-19-20-16/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid?
4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167752557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).