(4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone

C22H17N3O3S — CID 25105616

IUPAC(4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone
SMILESCc1ccc(C(=O)c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-3-7-16(8-4-14)22(26)18-13-24(17-9-5-15(2)6-10-17)23-21(18)19-11-12-20(29-19)25(27)28/h3-13H,1-2H3
InChIKeyPSXIHHPFXNYRCE-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.36
Rot. Bonds5

About (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone

(4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone (PubChem CID 25105616) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone
PubChem CID25105616
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone
SMILESCc1ccc(C(=O)c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-3-7-16(8-4-14)22(26)18-13-24(17-9-5-15(2)6-10-17)23-21(18)19-11-12-20(29-19)25(27)28/h3-13H,1-2H3
InChIKeyPSXIHHPFXNYRCE-UHFFFAOYSA-N
XLogP5.36
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
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 (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone (CID 25105616) is (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone is Cc1ccc(C(=O)c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
The InChIKey is PSXIHHPFXNYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-3-7-16(8-4-14)22(26)18-13-24(17-9-5-15(2)6-10-17)23-21(18)19-11-12-20(29-19)25(27)28/h3-13H,1-2H3.
What are the key properties of (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone?
(4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 25105616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).