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

C20H13N3O3S — CID 25105670

IUPAC[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C20H13N3O3S/c24-20(14-7-3-1-4-8-14)16-13-22(15-9-5-2-6-10-15)21-19(16)17-11-12-18(27-17)23(25)26/h1-13H
InChIKeyJUHUVWFFHSAEHD-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.74
Rot. Bonds5

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

[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone (PubChem CID 25105670) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone
PubChem CID25105670
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C20H13N3O3S/c24-20(14-7-3-1-4-8-14)16-13-22(15-9-5-2-6-10-15)21-19(16)17-11-12-18(27-17)23(25)26/h1-13H
InChIKeyJUHUVWFFHSAEHD-UHFFFAOYSA-N
XLogP4.74
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.74
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 [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone?
The IUPAC name of [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone (CID 25105670) is [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone is O=C(c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone?
The InChIKey is JUHUVWFFHSAEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c24-20(14-7-3-1-4-8-14)16-13-22(15-9-5-2-6-10-15)21-19(16)17-11-12-18(27-17)23(25)26/h1-13H.
What are the key properties of [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone?
[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone has a molecular weight of 375.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 25105670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).