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

C16H13N3O3 — CID 740195

IUPAC[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2CO)c1
InChIInChI=1S/C16H13N3O3/c20-11-13-10-18(14-6-2-1-3-7-14)17-16(13)12-5-4-8-15(9-12)19(21)22/h1-10,20H,11H2
InChIKeyNODKYVIECOQJGE-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.94
Rot. Bonds4

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

[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol (PubChem CID 740195) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol
PubChem CID740195
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2CO)c1
InChIInChI=1S/C16H13N3O3/c20-11-13-10-18(14-6-2-1-3-7-14)17-16(13)12-5-4-8-15(9-12)19(21)22/h1-10,20H,11H2
InChIKeyNODKYVIECOQJGE-UHFFFAOYSA-N
XLogP2.94
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
The IUPAC name of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol (CID 740195) is [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol.
What is the SMILES notation for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
The canonical SMILES for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol is O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2CO)c1.
What is the InChIKey of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
The InChIKey is NODKYVIECOQJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-11-13-10-18(14-6-2-1-3-7-14)17-16(13)12-5-4-8-15(9-12)19(21)22/h1-10,20H,11H2.
What are the key properties of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol?
[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol has a molecular weight of 295.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methanol is sourced from PubChem (CID 740195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).