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

C14H18N4O3 — CID 61272537

IUPAC4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one
SMILESCCCn1c(CC)c(N)c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O3/c1-3-9-16-12(4-2)13(15)14(19)17(16)10-5-7-11(8-6-10)18(20)21/h5-8H,3-4,9,15H2,1-2H3
InChIKeyMLMRPKZOIJJGJL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.10
Rot. Bonds5

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

4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one (PubChem CID 61272537) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one
PubChem CID61272537
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one
SMILESCCCn1c(CC)c(N)c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O3/c1-3-9-16-12(4-2)13(15)14(19)17(16)10-5-7-11(8-6-10)18(20)21/h5-8H,3-4,9,15H2,1-2H3
InChIKeyMLMRPKZOIJJGJL-UHFFFAOYSA-N
XLogP2.10
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.10
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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Related Compounds

4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one
CID 61272735
4-amino-5-ethyl-2-(3-methylphenyl)-1-propylpyrazol-3-one
CID 61271001
4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one
CID 61272328
1-methyl-2-(4-nitrophenyl)pyridazine-3,6-dione
CID 12863309
4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one
CID 79129275
ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole
CID 159191318
4-amino-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82467572
4-amino-2-(2-bromophenyl)-1,5-dipropylpyrazol-3-one
CID 61273162
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
(1R,2S,6R,7R)-1,7-diethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118950
azane;1-ethyl-4-nitrobenzene
CID 19043225
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(4-nitrophenyl)acetamide
CID 42996309

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one (CID 61272537) is 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one is CCCn1c(CC)c(N)c(=O)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one?
The InChIKey is MLMRPKZOIJJGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-9-16-12(4-2)13(15)14(19)17(16)10-5-7-11(8-6-10)18(20)21/h5-8H,3-4,9,15H2,1-2H3.
What are the key properties of 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one?
4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one has a molecular weight of 290.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethyl-2-(4-nitrophenyl)-1-propylpyrazol-3-one is sourced from PubChem (CID 61272537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).