5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one

C15H22ClN5O2 — CID 129113401

IUPAC5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one
SMILESCn1c(N)c(NCc2ccc(Cl)cc2)c(=O)n1CCOCCN
InChIInChI=1S/C15H22ClN5O2/c1-20-14(18)13(15(22)21(20)7-9-23-8-6-17)19-10-11-2-4-12(16)5-3-11/h2-5,19H,6-10,17-18H2,1H3
InChIKeyNSILLRHURARAGX-UHFFFAOYSA-N
MW339.83 g/mol
LogP1.01
Rot. Bonds8

About 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one

5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one (PubChem CID 129113401) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one
PubChem CID129113401
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Name5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one
SMILESCn1c(N)c(NCc2ccc(Cl)cc2)c(=O)n1CCOCCN
InChIInChI=1S/C15H22ClN5O2/c1-20-14(18)13(15(22)21(20)7-9-23-8-6-17)19-10-11-2-4-12(16)5-3-11/h2-5,19H,6-10,17-18H2,1H3
InChIKeyNSILLRHURARAGX-UHFFFAOYSA-N
XLogP1.01
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one?
The IUPAC name of 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one (CID 129113401) is 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one.
What is the SMILES notation for 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one?
The canonical SMILES for 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one is Cn1c(N)c(NCc2ccc(Cl)cc2)c(=O)n1CCOCCN.
What is the InChIKey of 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one?
The InChIKey is NSILLRHURARAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-20-14(18)13(15(22)21(20)7-9-23-8-6-17)19-10-11-2-4-12(16)5-3-11/h2-5,19H,6-10,17-18H2,1H3.
What are the key properties of 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one?
5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one has a molecular weight of 339.83 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(2-aminoethoxy)ethyl]-4-[(4-chlorophenyl)methylamino]-1-methylpyrazol-3-one is sourced from PubChem (CID 129113401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).