4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole

C14H17N3O3 — CID 116805115

IUPAC4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
SMILESCCCn1cc(OCCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H17N3O3/c1-2-8-16-11-14(10-15-16)20-9-7-12-3-5-13(6-4-12)17(18)19/h3-6,10-11H,2,7-9H2,1H3
InChIKeyYBWPOJYHRVZYPL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.82
Rot. Bonds7

About 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole

4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole (PubChem CID 116805115) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
PubChem CID116805115
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
SMILESCCCn1cc(OCCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H17N3O3/c1-2-8-16-11-14(10-15-16)20-9-7-12-3-5-13(6-4-12)17(18)19/h3-6,10-11H,2,7-9H2,1H3
InChIKeyYBWPOJYHRVZYPL-UHFFFAOYSA-N
XLogP2.82
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.82
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-[3-(1-propylpyrazol-4-yl)oxypropyl]aniline
CID 114608509
4-propoxy-1-propylpyrazole
CID 116805185
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
CID 62732008
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride
CID 166174646
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N,N-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 114526853
ethane;1-nitro-4-propylbenzene
CID 123575523
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
1-butyl-4-nitropyrazole
CID 50999673

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole?
The IUPAC name of 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole (CID 116805115) is 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole is CCCn1cc(OCCc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole?
The InChIKey is YBWPOJYHRVZYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-8-16-11-14(10-15-16)20-9-7-12-3-5-13(6-4-12)17(18)19/h3-6,10-11H,2,7-9H2,1H3.
What are the key properties of 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole?
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole has a molecular weight of 275.31 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole is sourced from PubChem (CID 116805115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).