3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H22ClN3O4 — CID 3237450

IUPAC3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C20H22ClN3O4/c1-10-18(11(2)24(23-10)9-12-5-3-4-6-13(12)21)22-19(25)16-14-7-8-15(28-14)17(16)20(26)27/h3-6,14-17H,7-9H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyZGVJDVGMFDKWHA-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.02
Rot. Bonds5

About 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3237450) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3237450
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C20H22ClN3O4/c1-10-18(11(2)24(23-10)9-12-5-3-4-6-13(12)21)22-19(25)16-14-7-8-15(28-14)17(16)20(26)27/h3-6,14-17H,7-9H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyZGVJDVGMFDKWHA-UHFFFAOYSA-N
XLogP3.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3237450) is 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZGVJDVGMFDKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-10-18(11(2)24(23-10)9-12-5-3-4-6-13(12)21)22-19(25)16-14-7-8-15(28-14)17(16)20(26)27/h3-6,14-17H,7-9H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3237450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).