[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone

C19H14N4O5 — CID 54583042

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C19H14N4O5/c24-16-6-2-1-5-13(16)15-10-14(12-4-3-9-20-11-12)21-22(15)19(25)17-7-8-18(28-17)23(26)27/h1-9,11,15,24H,10H2
InChIKeyHLSXAUPSRRLUKO-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.28
Rot. Bonds4

About [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 54583042) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID54583042
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C19H14N4O5/c24-16-6-2-1-5-13(16)15-10-14(12-4-3-9-20-11-12)21-22(15)19(25)17-7-8-18(28-17)23(26)27/h1-9,11,15,24H,10H2
InChIKeyHLSXAUPSRRLUKO-UHFFFAOYSA-N
XLogP3.28
TPSA122.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone (CID 54583042) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is HLSXAUPSRRLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5/c24-16-6-2-1-5-13(16)15-10-14(12-4-3-9-20-11-12)21-22(15)19(25)17-7-8-18(28-17)23(26)27/h1-9,11,15,24H,10H2.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 378.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 54583042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).