1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol

C18H17N3O4 — CID 109411743

IUPAC1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(-c2cnn(CC(O)COc3ccccc3)c2)cc1
InChIInChI=1S/C18H17N3O4/c22-17(13-25-18-4-2-1-3-5-18)12-20-11-15(10-19-20)14-6-8-16(9-7-14)21(23)24/h1-11,17,22H,12-13H2
InChIKeyQVHMHBUSMVAELT-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol

1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol (PubChem CID 109411743) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
PubChem CID109411743
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(-c2cnn(CC(O)COc3ccccc3)c2)cc1
InChIInChI=1S/C18H17N3O4/c22-17(13-25-18-4-2-1-3-5-18)12-20-11-15(10-19-20)14-6-8-16(9-7-14)21(23)24/h1-11,17,22H,12-13H2
InChIKeyQVHMHBUSMVAELT-UHFFFAOYSA-N
XLogP2.90
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.90
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-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 109411740
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 99838741
1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
CID 109415682
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
(2S)-1-(4-phenylphenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 40793174

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol (CID 109411743) is 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol is O=[N+]([O-])c1ccc(-c2cnn(CC(O)COc3ccccc3)c2)cc1.
What is the InChIKey of 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is QVHMHBUSMVAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-17(13-25-18-4-2-1-3-5-18)12-20-11-15(10-19-20)14-6-8-16(9-7-14)21(23)24/h1-11,17,22H,12-13H2.
What are the key properties of 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol?
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 339.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 109411743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).