4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide

C13H13N5O4 — CID 831802

IUPAC4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide
SMILESC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H13N5O4/c1-8(17-7-11(6-15-17)18(21)22)13(20)16-10-4-2-9(3-5-10)12(14)19/h2-8H,1H3,(H2,14,19)(H,16,20)/t8-/m0/s1
InChIKeyDPBCVKLJPZXKPL-QMMMGPOBSA-N
MW303.28 g/mol
LogP1.09
Rot. Bonds5

About 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide

4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide (PubChem CID 831802) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide
PubChem CID831802
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide
SMILESC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H13N5O4/c1-8(17-7-11(6-15-17)18(21)22)13(20)16-10-4-2-9(3-5-10)12(14)19/h2-8H,1H3,(H2,14,19)(H,16,20)/t8-/m0/s1
InChIKeyDPBCVKLJPZXKPL-QMMMGPOBSA-N
XLogP1.09
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4915850
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]pyrazole-4-carboxamide
CID 64780083
2-(4-nitropyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19528793
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
(2R)-N-(6-methyl-2-pyridinyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7304876
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19528811
(2R)-N-(2,3-dichlorophenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7366681
1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
CID 62017114
N-butan-2-yl-2-(4-nitropyrazol-1-yl)propanamide
CID 19528821
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide (CID 831802) is 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide is C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide?
The InChIKey is DPBCVKLJPZXKPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8(17-7-11(6-15-17)18(21)22)13(20)16-10-4-2-9(3-5-10)12(14)19/h2-8H,1H3,(H2,14,19)(H,16,20)/t8-/m0/s1.
What are the key properties of 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide?
4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide has a molecular weight of 303.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 831802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).