N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide

C13H16N4O — CID 62920120

IUPACN-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccnn1C)c1ccccc1N
InChIInChI=1S/C13H16N4O/c1-9(10-5-3-4-6-11(10)14)16-13(18)12-7-8-15-17(12)2/h3-9H,14H2,1-2H3,(H,16,18)
InChIKeyRTWLJZLTMZKTEB-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.49
Rot. Bonds3

About N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide

N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 62920120) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID62920120
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccnn1C)c1ccccc1N
InChIInChI=1S/C13H16N4O/c1-9(10-5-3-4-6-11(10)14)16-13(18)12-7-8-15-17(12)2/h3-9H,14H2,1-2H3,(H,16,18)
InChIKeyRTWLJZLTMZKTEB-UHFFFAOYSA-N
XLogP1.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide (CID 62920120) is N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide is CC(NC(=O)c1ccnn1C)c1ccccc1N.
What is the InChIKey of N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is RTWLJZLTMZKTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(10-5-3-4-6-11(10)14)16-13(18)12-7-8-15-17(12)2/h3-9H,14H2,1-2H3,(H,16,18).
What are the key properties of N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide?
N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 62920120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).