[5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

C21H16N4O4 — CID 135860269

IUPAC[5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O4/c26-18-8-6-14(7-9-18)19-12-20(15-3-1-5-17(11-15)25(28)29)24(23-19)21(27)16-4-2-10-22-13-16/h1-11,13,20,26H,12H2
InChIKeyOUHPYJHCRXBVSB-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.69
Rot. Bonds4

About [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

[5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 135860269) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID135860269
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name[5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O4/c26-18-8-6-14(7-9-18)19-12-20(15-3-1-5-17(11-15)25(28)29)24(23-19)21(27)16-4-2-10-22-13-16/h1-11,13,20,26H,12H2
InChIKeyOUHPYJHCRXBVSB-UHFFFAOYSA-N
XLogP3.69
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 135860269) is [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is OUHPYJHCRXBVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-18-8-6-14(7-9-18)19-12-20(15-3-1-5-17(11-15)25(28)29)24(23-19)21(27)16-4-2-10-22-13-16/h1-11,13,20,26H,12H2.
What are the key properties of [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 388.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 135860269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).