N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide

C11H19N5O3 — CID 19476403

IUPACN-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCCCN(C)C
InChIInChI=1S/C11H19N5O3/c1-4-15-10(9(8-13-15)16(18)19)11(17)12-6-5-7-14(2)3/h8H,4-7H2,1-3H3,(H,12,17)
InChIKeySGIHCZZBWQCGHG-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.49
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide

N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19476403) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID19476403
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC NameN-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCCCN(C)C
InChIInChI=1S/C11H19N5O3/c1-4-15-10(9(8-13-15)16(18)19)11(17)12-6-5-7-14(2)3/h8H,4-7H2,1-3H3,(H,12,17)
InChIKeySGIHCZZBWQCGHG-UHFFFAOYSA-N
XLogP0.49
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
CID 1224594
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide
CID 75396020
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
1-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19476569
N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19575478
1-ethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 51616577
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide (CID 19476403) is N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SGIHCZZBWQCGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-4-15-10(9(8-13-15)16(18)19)11(17)12-6-5-7-14(2)3/h8H,4-7H2,1-3H3,(H,12,17).
What are the key properties of N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19476403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).