5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid

C16H21N3O4 — CID 146133192

IUPAC5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid
SMILESCC(C)Cn1ncc(NC(=O)c2ccc(C(=O)O)o2)c1C(C)C
InChIInChI=1S/C16H21N3O4/c1-9(2)8-19-14(10(3)4)11(7-17-19)18-15(20)12-5-6-13(23-12)16(21)22/h5-7,9-10H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyWZDIAODBABWORO-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.21
Rot. Bonds6

About 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid

5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid (PubChem CID 146133192) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid
PubChem CID146133192
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid
SMILESCC(C)Cn1ncc(NC(=O)c2ccc(C(=O)O)o2)c1C(C)C
InChIInChI=1S/C16H21N3O4/c1-9(2)8-19-14(10(3)4)11(7-17-19)18-15(20)12-5-6-13(23-12)16(21)22/h5-7,9-10H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyWZDIAODBABWORO-UHFFFAOYSA-N
XLogP3.21
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid (CID 146133192) is 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid is CC(C)Cn1ncc(NC(=O)c2ccc(C(=O)O)o2)c1C(C)C.
What is the InChIKey of 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid?
The InChIKey is WZDIAODBABWORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9(2)8-19-14(10(3)4)11(7-17-19)18-15(20)12-5-6-13(23-12)16(21)22/h5-7,9-10H,8H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid?
5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 146133192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).