N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide

C13H14N4O3 — CID 63120540

IUPACN-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESNC(CNC(=O)c1ccc([N+](=O)[O-])[nH]1)c1ccccc1
InChIInChI=1S/C13H14N4O3/c14-10(9-4-2-1-3-5-9)8-15-13(18)11-6-7-12(16-11)17(19)20/h1-7,10,16H,8,14H2,(H,15,18)
InChIKeyYCOPTEDILVAHNQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.35
Rot. Bonds5

About N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 63120540) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID63120540
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESNC(CNC(=O)c1ccc([N+](=O)[O-])[nH]1)c1ccccc1
InChIInChI=1S/C13H14N4O3/c14-10(9-4-2-1-3-5-9)8-15-13(18)11-6-7-12(16-11)17(19)20/h1-7,10,16H,8,14H2,(H,15,18)
InChIKeyYCOPTEDILVAHNQ-UHFFFAOYSA-N
XLogP1.35
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(2-amino-2-phenylethyl)-1H-pyrazole-5-carboxamide
CID 63120557
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 63120519
(2-amino-2-phenylethyl)carbamic acid
CID 66941802
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 63120540) is N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide is NC(CNC(=O)c1ccc([N+](=O)[O-])[nH]1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is YCOPTEDILVAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-10(9-4-2-1-3-5-9)8-15-13(18)11-6-7-12(16-11)17(19)20/h1-7,10,16H,8,14H2,(H,15,18).
What are the key properties of N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 63120540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).