1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol

C14H17N3O4 — CID 109411759

IUPAC1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCc1ccc(OCC(O)Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H17N3O4/c1-2-11-3-5-14(6-4-11)21-10-13(18)9-16-8-12(7-15-16)17(19)20/h3-8,13,18H,2,9-10H2,1H3
InChIKeyRAOOHZTXSMLDAI-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.79
Rot. Bonds7

About 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 109411759) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID109411759
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCc1ccc(OCC(O)Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H17N3O4/c1-2-11-3-5-14(6-4-11)21-10-13(18)9-16-8-12(7-15-16)17(19)20/h3-8,13,18H,2,9-10H2,1H3
InChIKeyRAOOHZTXSMLDAI-UHFFFAOYSA-N
XLogP1.79
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
CID 109415682
(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 99838741
1-(4-chloropyrazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 109411848
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97243210
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60732931

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 109411759) is 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol is CCc1ccc(OCC(O)Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is RAOOHZTXSMLDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-11-3-5-14(6-4-11)21-10-13(18)9-16-8-12(7-15-16)17(19)20/h3-8,13,18H,2,9-10H2,1H3.
What are the key properties of 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 291.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 109411759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).