2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid

C13H18ClN3O3 — CID 166317992

IUPAC2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid
SMILESCc1nn(C)c(Cl)c1C(=O)NC(CC1CCC1)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-7-10(11(14)17(2)16-7)12(18)15-9(13(19)20)6-8-4-3-5-8/h8-9H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVTDOGMUSRUCEEN-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.76
Rot. Bonds5

About 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid

2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid (PubChem CID 166317992) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid
PubChem CID166317992
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid
SMILESCc1nn(C)c(Cl)c1C(=O)NC(CC1CCC1)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-7-10(11(14)17(2)16-7)12(18)15-9(13(19)20)6-8-4-3-5-8/h8-9H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVTDOGMUSRUCEEN-UHFFFAOYSA-N
XLogP1.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid (CID 166317992) is 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid is Cc1nn(C)c(Cl)c1C(=O)NC(CC1CCC1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid?
The InChIKey is VTDOGMUSRUCEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-7-10(11(14)17(2)16-7)12(18)15-9(13(19)20)6-8-4-3-5-8/h8-9H,3-6H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid?
2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid has a molecular weight of 299.76 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 166317992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).