3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H23N3O4 — CID 4771349

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)n(CCCNC(=O)C2C3CCC(O3)C2C(=O)O)n1
InChIInChI=1S/C16H23N3O4/c1-9-8-10(2)19(18-9)7-3-6-17-15(20)13-11-4-5-12(23-11)14(13)16(21)22/h8,11-14H,3-7H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyGXSOIEZNSLSJSW-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.88
Rot. Bonds6

About 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4771349) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4771349
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)n(CCCNC(=O)C2C3CCC(O3)C2C(=O)O)n1
InChIInChI=1S/C16H23N3O4/c1-9-8-10(2)19(18-9)7-3-6-17-15(20)13-11-4-5-12(23-11)14(13)16(21)22/h8,11-14H,3-7H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyGXSOIEZNSLSJSW-UHFFFAOYSA-N
XLogP0.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124574731
(1S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 94182966
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737976
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737973
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-2-carboxamide
CID 114536594
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
(1R,2S,3R,4R)-3-(3,5-dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124717951
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719713
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
1-cyclohexyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19575124

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 4771349) is 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(C)n(CCCNC(=O)C2C3CCC(O3)C2C(=O)O)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GXSOIEZNSLSJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-9-8-10(2)19(18-9)7-3-6-17-15(20)13-11-4-5-12(23-11)14(13)16(21)22/h8,11-14H,3-7H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4771349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).