5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C17H18FN3O4 — CID 154869333

IUPAC5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Nc1ccc(C2CCOCC2)cc1F
InChIInChI=1S/C17H18FN3O4/c1-21-15(12(9-19-21)17(23)24)16(22)20-14-3-2-11(8-13(14)18)10-4-6-25-7-5-10/h2-3,8-10H,4-7H2,1H3,(H,20,22)(H,23,24)
InChIKeyDVXUOROWIRXJDY-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.40
Rot. Bonds4

About 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 154869333) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID154869333
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Nc1ccc(C2CCOCC2)cc1F
InChIInChI=1S/C17H18FN3O4/c1-21-15(12(9-19-21)17(23)24)16(22)20-14-3-2-11(8-13(14)18)10-4-6-25-7-5-10/h2-3,8-10H,4-7H2,1H3,(H,20,22)(H,23,24)
InChIKeyDVXUOROWIRXJDY-UHFFFAOYSA-N
XLogP2.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 154869333) is 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(C2CCOCC2)cc1F.
What is the InChIKey of 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is DVXUOROWIRXJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-21-15(12(9-19-21)17(23)24)16(22)20-14-3-2-11(8-13(14)18)10-4-6-25-7-5-10/h2-3,8-10H,4-7H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 154869333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).