N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine

C14H19N5O2 — CID 66011658

IUPACN-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(N)cc1
InChIInChI=1S/C14H19N5O2/c1-3-18-14(13(19(20)21)10(2)17-18)16-9-8-11-4-6-12(15)7-5-11/h4-7,16H,3,8-9,15H2,1-2H3
InChIKeyCWHNMKIVPJZVEB-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.36
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine

N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine (PubChem CID 66011658) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
PubChem CID66011658
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(N)cc1
InChIInChI=1S/C14H19N5O2/c1-3-18-14(13(19(20)21)10(2)17-18)16-9-8-11-4-6-12(15)7-5-11/h4-7,16H,3,8-9,15H2,1-2H3
InChIKeyCWHNMKIVPJZVEB-UHFFFAOYSA-N
XLogP2.36
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.36
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'}, {'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 N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine (CID 66011658) is N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine is CCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(N)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The InChIKey is CWHNMKIVPJZVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-3-18-14(13(19(20)21)10(2)17-18)16-9-8-11-4-6-12(15)7-5-11/h4-7,16H,3,8-9,15H2,1-2H3.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine has a molecular weight of 289.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 66011658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).