1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid

C17H21N3O3 — CID 117232065

IUPAC1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid
SMILESCN1CCCC(n2ncc(OCc3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C17H21N3O3/c1-19-9-5-8-14(11-19)20-16(17(21)22)15(10-18-20)23-12-13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,21,22)
InChIKeyPCGDEQJEOPSKSV-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.43
Rot. Bonds5

About 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid

1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid (PubChem CID 117232065) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid
PubChem CID117232065
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid
SMILESCN1CCCC(n2ncc(OCc3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C17H21N3O3/c1-19-9-5-8-14(11-19)20-16(17(21)22)15(10-18-20)23-12-13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,21,22)
InChIKeyPCGDEQJEOPSKSV-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid (CID 117232065) is 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid is CN1CCCC(n2ncc(OCc3ccccc3)c2C(=O)O)C1.
What is the InChIKey of 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid?
The InChIKey is PCGDEQJEOPSKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-9-5-8-14(11-19)20-16(17(21)22)15(10-18-20)23-12-13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid?
1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-3-yl)-4-phenylmethoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 117232065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).