3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid

C16H16N4O5 — CID 167812983

IUPAC3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid
SMILESNC(=O)C1(NC(=O)c2cc(C(=O)O)n(-c3ccccc3)n2)CCOC1
InChIInChI=1S/C16H16N4O5/c17-15(24)16(6-7-25-9-16)18-13(21)11-8-12(14(22)23)20(19-11)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H2,17,24)(H,18,21)(H,22,23)
InChIKeyBLVXUPRKFPZYDP-UHFFFAOYSA-N
MW344.33 g/mol
LogP-0.06
Rot. Bonds5

About 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid

3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid (PubChem CID 167812983) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid
PubChem CID167812983
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid
SMILESNC(=O)C1(NC(=O)c2cc(C(=O)O)n(-c3ccccc3)n2)CCOC1
InChIInChI=1S/C16H16N4O5/c17-15(24)16(6-7-25-9-16)18-13(21)11-8-12(14(22)23)20(19-11)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H2,17,24)(H,18,21)(H,22,23)
InChIKeyBLVXUPRKFPZYDP-UHFFFAOYSA-N
XLogP-0.06
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid (CID 167812983) is 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid is NC(=O)C1(NC(=O)c2cc(C(=O)O)n(-c3ccccc3)n2)CCOC1.
What is the InChIKey of 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
The InChIKey is BLVXUPRKFPZYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c17-15(24)16(6-7-25-9-16)18-13(21)11-8-12(14(22)23)20(19-11)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H2,17,24)(H,18,21)(H,22,23).
What are the key properties of 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid?
3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 167812983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).