3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde

C20H13N3O4 — CID 1105111

IUPAC3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H13N3O4/c24-13-15-12-22(16-4-2-1-3-5-16)21-20(15)19-11-10-18(27-19)14-6-8-17(9-7-14)23(25)26/h1-13H
InChIKeyOJRAOZCCONZZOR-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.52
Rot. Bonds5

About 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde

3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 1105111) has the molecular formula C20H13N3O4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde
PubChem CID1105111
Molecular FormulaC20H13N3O4
Molecular Weight359.34 g/mol
Exact Mass359.09
IUPAC Name3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H13N3O4/c24-13-15-12-22(16-4-2-1-3-5-16)21-20(15)19-11-10-18(27-19)14-6-8-17(9-7-14)23(25)26/h1-13H
InChIKeyOJRAOZCCONZZOR-UHFFFAOYSA-N
XLogP4.52
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
CID 2337293
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one
CID 154774377
N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3601951
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
(Z)-N-morpholin-4-yl-1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methanimine
CID 6162232

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde (CID 1105111) is 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is OJRAOZCCONZZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4/c24-13-15-12-22(16-4-2-1-3-5-16)21-20(15)19-11-10-18(27-19)14-6-8-17(9-7-14)23(25)26/h1-13H.
What are the key properties of 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde?
3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 359.34 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 1105111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).