[3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C18H13N3O3S2 — CID 2915914

IUPAC[3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O3S2/c22-18(17-7-3-9-26-17)20-15(11-14(19-20)16-6-2-8-25-16)12-4-1-5-13(10-12)21(23)24/h1-10,15H,11H2
InChIKeyVPPRBUVBKHORGO-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.71
Rot. Bonds4

About [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 2915914) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID2915914
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name[3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O3S2/c22-18(17-7-3-9-26-17)20-15(11-14(19-20)16-6-2-8-25-16)12-4-1-5-13(10-12)21(23)24/h1-10,15H,11H2
InChIKeyVPPRBUVBKHORGO-UHFFFAOYSA-N
XLogP4.71
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.71
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-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 2915914) is [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is VPPRBUVBKHORGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c22-18(17-7-3-9-26-17)20-15(11-14(19-20)16-6-2-8-25-16)12-4-1-5-13(10-12)21(23)24/h1-10,15H,11H2.
What are the key properties of [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 383.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2915914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).