1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide

C11H16F3N5O3 — CID 75396020

IUPAC1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide
SMILESCN(CCCNC(=O)c1c([N+](=O)[O-])cnn1C)CC(F)(F)F
InChIInChI=1S/C11H16F3N5O3/c1-17(7-11(12,13)14)5-3-4-15-10(20)9-8(19(21)22)6-16-18(9)2/h6H,3-5,7H2,1-2H3,(H,15,20)
InChIKeyAXFKUQDBAKDLEL-UHFFFAOYSA-N
MW323.28 g/mol
LogP0.94
Rot. Bonds7

About 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide

1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide (PubChem CID 75396020) has the molecular formula C11H16F3N5O3 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide
PubChem CID75396020
Molecular FormulaC11H16F3N5O3
Molecular Weight323.28 g/mol
Exact Mass323.12
IUPAC Name1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide
SMILESCN(CCCNC(=O)c1c([N+](=O)[O-])cnn1C)CC(F)(F)F
InChIInChI=1S/C11H16F3N5O3/c1-17(7-11(12,13)14)5-3-4-15-10(20)9-8(19(21)22)6-16-18(9)2/h6H,3-5,7H2,1-2H3,(H,15,20)
InChIKeyAXFKUQDBAKDLEL-UHFFFAOYSA-N
XLogP0.94
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 50.94
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

N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
CID 55720906
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
1-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19282125
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide
CID 19577196
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55720473
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide (CID 75396020) is 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide is CN(CCCNC(=O)c1c([N+](=O)[O-])cnn1C)CC(F)(F)F.
What is the InChIKey of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide?
The InChIKey is AXFKUQDBAKDLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O3/c1-17(7-11(12,13)14)5-3-4-15-10(20)9-8(19(21)22)6-16-18(9)2/h6H,3-5,7H2,1-2H3,(H,15,20).
What are the key properties of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide?
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide has a molecular weight of 323.28 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 75396020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).