N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide

C12H9ClF3N5O4 — CID 11079417

IUPACN-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c[n+]1[O-]
InChIInChI=1S/C12H9ClF3N5O4/c1-2-9(22)18-10-8(21(24)25)4-17-20(10)11-7(13)3-6(5-19(11)23)12(14,15)16/h3-5H,2H2,1H3,(H,18,22)
InChIKeyVRYVNLLVGHCBNO-UHFFFAOYSA-N
MW379.68 g/mol
LogP2.43
Rot. Bonds4

About N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide

N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide (PubChem CID 11079417) has the molecular formula C12H9ClF3N5O4 and a molecular weight of 379.68 g/mol. Its IUPAC name is N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide
PubChem CID11079417
Molecular FormulaC12H9ClF3N5O4
Molecular Weight379.68 g/mol
Exact Mass379.03
IUPAC NameN-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c[n+]1[O-]
InChIInChI=1S/C12H9ClF3N5O4/c1-2-9(22)18-10-8(21(24)25)4-17-20(10)11-7(13)3-6(5-19(11)23)12(14,15)16/h3-5H,2H2,1H3,(H,18,22)
InChIKeyVRYVNLLVGHCBNO-UHFFFAOYSA-N
XLogP2.43
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide?
The IUPAC name of N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide (CID 11079417) is N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide.
What is the SMILES notation for N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide?
The canonical SMILES for N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide is CCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c[n+]1[O-].
What is the InChIKey of N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide?
The InChIKey is VRYVNLLVGHCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O4/c1-2-9(22)18-10-8(21(24)25)4-17-20(10)11-7(13)3-6(5-19(11)23)12(14,15)16/h3-5H,2H2,1H3,(H,18,22).
What are the key properties of N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide?
N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide has a molecular weight of 379.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-nitropyrazol-5-yl]propanamide is sourced from PubChem (CID 11079417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).