4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one

C14H18N4O3 — CID 61270797

IUPAC4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one
SMILESCCn1c(C(C)C)c(N)c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-4-16-13(9(2)3)12(15)14(19)17(16)10-7-5-6-8-11(10)18(20)21/h5-9H,4,15H2,1-3H3
InChIKeyPBYOOGUGUUEKHM-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.27
Rot. Bonds4

About 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one

4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one (PubChem CID 61270797) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one
PubChem CID61270797
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one
SMILESCCn1c(C(C)C)c(N)c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-4-16-13(9(2)3)12(15)14(19)17(16)10-7-5-6-8-11(10)18(20)21/h5-9H,4,15H2,1-3H3
InChIKeyPBYOOGUGUUEKHM-UHFFFAOYSA-N
XLogP2.27
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one (CID 61270797) is 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one is CCn1c(C(C)C)c(N)c(=O)n1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one?
The InChIKey is PBYOOGUGUUEKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-16-13(9(2)3)12(15)14(19)17(16)10-7-5-6-8-11(10)18(20)21/h5-9H,4,15H2,1-3H3.
What are the key properties of 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one?
4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one has a molecular weight of 290.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-2-(2-nitrophenyl)-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 61270797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).