5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

C12H19N3O3 — CID 2811786

IUPAC5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O3/c1-8-5-9(15(4)14-8)13-10(16)6-12(2,3)7-11(17)18/h5H,6-7H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyZEDUCLDAMOWEMN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds5

About 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2811786) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2811786
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O3/c1-8-5-9(15(4)14-8)13-10(16)6-12(2,3)7-11(17)18/h5H,6-7H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyZEDUCLDAMOWEMN-UHFFFAOYSA-N
XLogP1.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 2811786) is 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(NC(=O)CC(C)(C)CC(=O)O)n(C)n1.
What is the InChIKey of 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZEDUCLDAMOWEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8-5-9(15(4)14-8)13-10(16)6-12(2,3)7-11(17)18/h5H,6-7H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylpyrazol-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2811786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).