[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol

C17H15N3O4 — CID 3818293

IUPAC[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-24-16-8-7-12(9-15(16)20(22)23)17-13(11-21)10-19(18-17)14-5-3-2-4-6-14/h2-10,21H,11H2,1H3
InChIKeyYETNOSQFJWYCSI-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.95
Rot. Bonds5

About [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol

[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol (PubChem CID 3818293) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol
PubChem CID3818293
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-24-16-8-7-12(9-15(16)20(22)23)17-13(11-21)10-19(18-17)14-5-3-2-4-6-14/h2-10,21H,11H2,1H3
InChIKeyYETNOSQFJWYCSI-UHFFFAOYSA-N
XLogP2.95
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.95
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-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
The IUPAC name of [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol (CID 3818293) is [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol.
What is the SMILES notation for [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
The canonical SMILES for [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol is COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1[N+](=O)[O-].
What is the InChIKey of [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
The InChIKey is YETNOSQFJWYCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-24-16-8-7-12(9-15(16)20(22)23)17-13(11-21)10-19(18-17)14-5-3-2-4-6-14/h2-10,21H,11H2,1H3.
What are the key properties of [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol has a molecular weight of 325.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol is sourced from PubChem (CID 3818293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).