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

C21H15N3O3S — CID 25105556

IUPAC[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone
SMILESCc1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C21H15N3O3S/c1-14-7-9-16(10-8-14)23-13-17(21(25)15-5-3-2-4-6-15)20(22-23)18-11-12-19(28-18)24(26)27/h2-13H,1H3
InChIKeyCKBMBXBQDUSRHT-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.05
Rot. Bonds5

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

[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone (PubChem CID 25105556) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone
PubChem CID25105556
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone
SMILESCc1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C21H15N3O3S/c1-14-7-9-16(10-8-14)23-13-17(21(25)15-5-3-2-4-6-15)20(22-23)18-11-12-19(28-18)24(26)27/h2-13H,1H3
InChIKeyCKBMBXBQDUSRHT-UHFFFAOYSA-N
XLogP5.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.05
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 [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone?
The IUPAC name of [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone (CID 25105556) is [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone is Cc1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone?
The InChIKey is CKBMBXBQDUSRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-14-7-9-16(10-8-14)23-13-17(21(25)15-5-3-2-4-6-15)20(22-23)18-11-12-19(28-18)24(26)27/h2-13H,1H3.
What are the key properties of [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone?
[1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone has a molecular weight of 389.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)pyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 25105556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).