N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide

C15H18N6O4 — CID 120603843

IUPACN-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
SMILESNCCNC(=O)c1ccccc1NC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H18N6O4/c16-6-7-17-15(23)12-3-1-2-4-13(12)19-14(22)5-8-20-10-11(9-18-20)21(24)25/h1-4,9-10H,5-8,16H2,(H,17,23)(H,19,22)
InChIKeyGTHHAHRSHBPENV-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.51
Rot. Bonds8

About N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide

N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide (PubChem CID 120603843) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
PubChem CID120603843
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC NameN-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
SMILESNCCNC(=O)c1ccccc1NC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H18N6O4/c16-6-7-17-15(23)12-3-1-2-4-13(12)19-14(22)5-8-20-10-11(9-18-20)21(24)25/h1-4,9-10H,5-8,16H2,(H,17,23)(H,19,22)
InChIKeyGTHHAHRSHBPENV-UHFFFAOYSA-N
XLogP0.51
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60574074
N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 5306322
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
N'-[3-(4-nitropyrazol-1-yl)propanoyl]-1,3-diphenylpyrazole-4-carbohydrazide
CID 60573626
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886967
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 111451400
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide (CID 120603843) is N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide is NCCNC(=O)c1ccccc1NC(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide?
The InChIKey is GTHHAHRSHBPENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c16-6-7-17-15(23)12-3-1-2-4-13(12)19-14(22)5-8-20-10-11(9-18-20)21(24)25/h1-4,9-10H,5-8,16H2,(H,17,23)(H,19,22).
What are the key properties of N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide?
N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide has a molecular weight of 346.35 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide is sourced from PubChem (CID 120603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).