2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine

C14H16N4O2 — CID 91941384

IUPAC2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine
SMILESCCn1nc(C)c(C=Cc2ccc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C14H16N4O2/c1-4-17-11(3)14(10(2)16-17)8-6-12-5-7-13(9-15-12)18(19)20/h5-9H,4H2,1-3H3
InChIKeyGIPMZFBKQPRGHM-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.99
Rot. Bonds4

About 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine

2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine (PubChem CID 91941384) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine
PubChem CID91941384
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine
SMILESCCn1nc(C)c(C=Cc2ccc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C14H16N4O2/c1-4-17-11(3)14(10(2)16-17)8-6-12-5-7-13(9-15-12)18(19)20/h5-9H,4H2,1-3H3
InChIKeyGIPMZFBKQPRGHM-UHFFFAOYSA-N
XLogP2.99
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.99
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

4-methyl-5-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]-1,3-thiazole
CID 84586211
N-methyl-3-(5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169473566
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
4-[2-(3,5-dimethyl-1-propylpyrazol-4-yl)ethenyl]pyrimidine
CID 126826956
4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenol
CID 137308663
5-nitro-2-(2-pyridin-3-ylethenyl)pyridine
CID 91941399
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
4-[5-[2-(5-nitro-2-pyridinyl)ethenyl]pyrimidin-2-yl]morpholine
CID 127265068
N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
CID 170488639
ethane;2-methyl-5-nitropyridine
CID 123657002
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
N-methyl-4-[2-(5-nitro-2-pyridinyl)ethenyl]benzamide
CID 127265495

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine?
The IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine (CID 91941384) is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine.
What is the SMILES notation for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine?
The canonical SMILES for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine is CCn1nc(C)c(C=Cc2ccc([N+](=O)[O-])cn2)c1C.
What is the InChIKey of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine?
The InChIKey is GIPMZFBKQPRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-4-17-11(3)14(10(2)16-17)8-6-12-5-7-13(9-15-12)18(19)20/h5-9H,4H2,1-3H3.
What are the key properties of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine?
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine has a molecular weight of 272.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethenyl]-5-nitropyridine is sourced from PubChem (CID 91941384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).