(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate

C14H16N4O3 — CID 62899699

IUPAC(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESCCC(OC(=O)c1ccn(-c2ccc(N)cc2)n1)C(N)=O
InChIInChI=1S/C14H16N4O3/c1-2-12(13(16)19)21-14(20)11-7-8-18(17-11)10-5-3-9(15)4-6-10/h3-8,12H,2,15H2,1H3,(H2,16,19)
InChIKeyAQTISKMVUQXTFR-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.88
Rot. Bonds5

About (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate

(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate (PubChem CID 62899699) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
PubChem CID62899699
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESCCC(OC(=O)c1ccn(-c2ccc(N)cc2)n1)C(N)=O
InChIInChI=1S/C14H16N4O3/c1-2-12(13(16)19)21-14(20)11-7-8-18(17-11)10-5-3-9(15)4-6-10/h3-8,12H,2,15H2,1H3,(H2,16,19)
InChIKeyAQTISKMVUQXTFR-UHFFFAOYSA-N
XLogP0.88
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate (CID 62899699) is (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate is CCC(OC(=O)c1ccn(-c2ccc(N)cc2)n1)C(N)=O.
What is the InChIKey of (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is AQTISKMVUQXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-12(13(16)19)21-14(20)11-7-8-18(17-11)10-5-3-9(15)4-6-10/h3-8,12H,2,15H2,1H3,(H2,16,19).
What are the key properties of (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 62899699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).