[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol

C13H15N3O5 — CID 62111459

IUPAC[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCOc1cc([N+](=O)[O-])ccc1Oc1c(CO)c(C)nn1C
InChIInChI=1S/C13H15N3O5/c1-8-10(7-17)13(15(2)14-8)21-11-5-4-9(16(18)19)6-12(11)20-3/h4-6,17H,7H2,1-3H3
InChIKeyVDXSHKDFDCAXTE-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.93
Rot. Bonds5

About [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol

[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 62111459) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID62111459
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCOc1cc([N+](=O)[O-])ccc1Oc1c(CO)c(C)nn1C
InChIInChI=1S/C13H15N3O5/c1-8-10(7-17)13(15(2)14-8)21-11-5-4-9(16(18)19)6-12(11)20-3/h4-6,17H,7H2,1-3H3
InChIKeyVDXSHKDFDCAXTE-UHFFFAOYSA-N
XLogP1.93
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
[5-(4-tert-butyl-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 43351940
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
[5-(5-fluoro-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 102989934
[2-chloro-6-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 61031935
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol (CID 62111459) is [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol is COc1cc([N+](=O)[O-])ccc1Oc1c(CO)c(C)nn1C.
What is the InChIKey of [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is VDXSHKDFDCAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-8-10(7-17)13(15(2)14-8)21-11-5-4-9(16(18)19)6-12(11)20-3/h4-6,17H,7H2,1-3H3.
What are the key properties of [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 293.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 62111459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).