N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide

C16H20N4O3 — CID 60573937

IUPACN-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H20N4O3/c1-13(2)19(11-14-6-4-3-5-7-14)16(21)8-9-18-12-15(10-17-18)20(22)23/h3-7,10,12-13H,8-9,11H2,1-2H3
InChIKeyOPMLXZZPPVIONV-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.62
Rot. Bonds7

About N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide

N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide (PubChem CID 60573937) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
PubChem CID60573937
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H20N4O3/c1-13(2)19(11-14-6-4-3-5-7-14)16(21)8-9-18-12-15(10-17-18)20(22)23/h3-7,10,12-13H,8-9,11H2,1-2H3
InChIKeyOPMLXZZPPVIONV-UHFFFAOYSA-N
XLogP2.62
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226131
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886967
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-4-phenyl-N-propan-2-ylbutanamide
CID 51090804
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
The IUPAC name of N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide (CID 60573937) is N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide is CC(C)N(Cc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
The InChIKey is OPMLXZZPPVIONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-13(2)19(11-14-6-4-3-5-7-14)16(21)8-9-18-12-15(10-17-18)20(22)23/h3-7,10,12-13H,8-9,11H2,1-2H3.
What are the key properties of N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide has a molecular weight of 316.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 60573937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).