3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol

C13H15N3O4 — CID 66027378

IUPAC3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
SMILESCc1nn(C(C)C)c(Oc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8(2)15-13(12(16(18)19)9(3)14-15)20-11-6-4-5-10(17)7-11/h4-8,17H,1-3H3
InChIKeyWDWIGYPXJMKRRN-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol

3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol (PubChem CID 66027378) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol.

Molecular Properties

Compound Name3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
PubChem CID66027378
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
SMILESCc1nn(C(C)C)c(Oc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8(2)15-13(12(16(18)19)9(3)14-15)20-11-6-4-5-10(17)7-11/h4-8,17H,1-3H3
InChIKeyWDWIGYPXJMKRRN-UHFFFAOYSA-N
XLogP3.18
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol?
The IUPAC name of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol (CID 66027378) is 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol.
What is the SMILES notation for 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol?
The canonical SMILES for 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol is Cc1nn(C(C)C)c(Oc2cccc(O)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol?
The InChIKey is WDWIGYPXJMKRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(2)15-13(12(16(18)19)9(3)14-15)20-11-6-4-5-10(17)7-11/h4-8,17H,1-3H3.
What are the key properties of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol?
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol has a molecular weight of 277.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol is sourced from PubChem (CID 66027378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).