(2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C14H15N3O3 — CID 2573452

IUPAC(2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(N)=O
InChIInChI=1S/C14H15N3O3/c1-9-13(14(19)20-8-12(15)18)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,15,18)
InChIKeyLEADFGHTRMHIIG-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.13
Rot. Bonds4

About (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

(2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2573452) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2573452
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(N)=O
InChIInChI=1S/C14H15N3O3/c1-9-13(14(19)20-8-12(15)18)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,15,18)
InChIKeyLEADFGHTRMHIIG-UHFFFAOYSA-N
XLogP1.13
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2573452) is (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is LEADFGHTRMHIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-13(14(19)20-8-12(15)18)10(2)17(16-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,15,18).
What are the key properties of (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
(2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2573452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).