3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H19N3O4 — CID 3439709

IUPAC3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24)
InChIKeySLVLJBWSJIGQQU-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.75
Rot. Bonds5

About 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3439709) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3439709
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24)
InChIKeySLVLJBWSJIGQQU-UHFFFAOYSA-N
XLogP1.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

N-(1-benzylpyrazol-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014209
(2S,5R)-5-(aminomethyl)-N-(1-benzylpyrazol-4-yl)oxolane-2-carboxamide
CID 120788956
N-(1-benzylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 63006125
(2S)-N-(1-benzylpyrazol-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119740026
N-(1-benzylpyrazol-4-yl)piperidine-3-carboxamide
CID 60946173
(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351961
5-amino-N-(1-benzylpyrazol-4-yl)pyrazolidine-3-carboxamide
CID 77042902
3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4195032
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
(3S)-N-(1-benzylpyrazol-4-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111521201
N-(1-benzylpyrazol-4-yl)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 166358020
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3439709) is 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SLVLJBWSJIGQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24).
What are the key properties of 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3439709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).