3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide

C12H8F4N4O3 — CID 19565795

IUPAC3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H8F4N4O3/c13-6-5-7(14)11(16)12(10(6)15)17-9(21)2-4-19-3-1-8(18-19)20(22)23/h1,3,5H,2,4H2,(H,17,21)
InChIKeyGRMNWMGGGMVJGM-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.38
Rot. Bonds5

About 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide

3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide (PubChem CID 19565795) has the molecular formula C12H8F4N4O3 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
PubChem CID19565795
Molecular FormulaC12H8F4N4O3
Molecular Weight332.21 g/mol
Exact Mass332.05
IUPAC Name3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H8F4N4O3/c13-6-5-7(14)11(16)12(10(6)15)17-9(21)2-4-19-3-1-8(18-19)20(22)23/h1,3,5H,2,4H2,(H,17,21)
InChIKeyGRMNWMGGGMVJGM-UHFFFAOYSA-N
XLogP2.38
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
3-(3-methylpyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19555789
N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565850
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19566036
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565922
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
3-[3-(3-nitropyrazol-1-yl)propanoylamino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19566003
N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide
CID 4765831

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The IUPAC name of 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide (CID 19565795) is 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide.
What is the SMILES notation for 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The canonical SMILES for 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The InChIKey is GRMNWMGGGMVJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O3/c13-6-5-7(14)11(16)12(10(6)15)17-9(21)2-4-19-3-1-8(18-19)20(22)23/h1,3,5H,2,4H2,(H,17,21).
What are the key properties of 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide has a molecular weight of 332.21 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide is sourced from PubChem (CID 19565795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).