3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

C17H19FN4O3 — CID 154846779

IUPAC3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)c2cc(C(=O)O)[nH]n2)C1
InChIInChI=1S/C17H19FN4O3/c1-10-7-11(18)4-5-15(10)22-6-2-3-12(9-22)19-16(23)13-8-14(17(24)25)21-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyIJAKGEKGFREEMG-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.95
Rot. Bonds4

About 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 154846779) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID154846779
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)c2cc(C(=O)O)[nH]n2)C1
InChIInChI=1S/C17H19FN4O3/c1-10-7-11(18)4-5-15(10)22-6-2-3-12(9-22)19-16(23)13-8-14(17(24)25)21-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyIJAKGEKGFREEMG-UHFFFAOYSA-N
XLogP1.95
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 154846779) is 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is Cc1cc(F)ccc1N1CCCC(NC(=O)c2cc(C(=O)O)[nH]n2)C1.
What is the InChIKey of 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is IJAKGEKGFREEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10-7-11(18)4-5-15(10)22-6-2-3-12(9-22)19-16(23)13-8-14(17(24)25)21-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 154846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).