3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid

C17H19FN4O3 — CID 154869444

IUPAC3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C(=O)c1cc(C(=O)O)[nH]n1)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN4O3/c1-21(16(23)14-10-15(17(24)25)20-19-14)12-6-8-22(9-7-12)13-4-2-11(18)3-5-13/h2-5,10,12H,6-9H2,1H3,(H,19,20)(H,24,25)
InChIKeyLOBJAKRTGHAQGJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.99
Rot. Bonds4

About 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 154869444) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID154869444
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C(=O)c1cc(C(=O)O)[nH]n1)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN4O3/c1-21(16(23)14-10-15(17(24)25)20-19-14)12-6-8-22(9-7-12)13-4-2-11(18)3-5-13/h2-5,10,12H,6-9H2,1H3,(H,19,20)(H,24,25)
InChIKeyLOBJAKRTGHAQGJ-UHFFFAOYSA-N
XLogP1.99
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid (CID 154869444) is 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid is CN(C(=O)c1cc(C(=O)O)[nH]n1)C1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is LOBJAKRTGHAQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-21(16(23)14-10-15(17(24)25)20-19-14)12-6-8-22(9-7-12)13-4-2-11(18)3-5-13/h2-5,10,12H,6-9H2,1H3,(H,19,20)(H,24,25).
What are the key properties of 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)piperidin-4-yl]-methylcarbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 154869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).