(3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone

C22H12ClN3O3S2 — CID 45113163

IUPAC(3-chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone
SMILESC1=CC=C(C=C1)C2=CC(=NN2C(=O)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=C(S5)[N+](=O)[O-]
InChIInChI=1S/C22H12ClN3O3S2/c23-20-14-8-4-5-9-17(14)31-21(20)22(27)25-16(13-6-2-1-3-7-13)12-15(24-25)18-10-11-19(30-18)26(28)29/h1-12H
InChIKeyWHIYZKZTSZXVCK-UHFFFAOYSA-N
MW465.90 g/mol
LogP7.00
Rot. Bonds3

About (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone

(3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone (PubChem CID 45113163) has the molecular formula C22H12ClN3O3S2 and a molecular weight of 465.90 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone
PubChem CID45113163
Molecular FormulaC22H12ClN3O3S2
Molecular Weight465.90 g/mol
Exact Mass465.00
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone
SMILESC1=CC=C(C=C1)C2=CC(=NN2C(=O)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=C(S5)[N+](=O)[O-]
InChIInChI=1S/C22H12ClN3O3S2/c23-20-14-8-4-5-9-17(14)31-21(20)22(27)25-16(13-6-2-1-3-7-13)12-15(24-25)18-10-11-19(30-18)26(28)29/h1-12H
InChIKeyWHIYZKZTSZXVCK-UHFFFAOYSA-N
XLogP7.00
TPSA137.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity689

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 57.00
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-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone?
The IUPAC name of (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone (CID 45113163) is (3-chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone.
What is the SMILES notation for (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone?
The canonical SMILES for (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone is C1=CC=C(C=C1)C2=CC(=NN2C(=O)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=C(S5)[N+](=O)[O-].
What is the InChIKey of (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone?
The InChIKey is WHIYZKZTSZXVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN3O3S2/c23-20-14-8-4-5-9-17(14)31-21(20)22(27)25-16(13-6-2-1-3-7-13)12-15(24-25)18-10-11-19(30-18)26(28)29/h1-12H.
What are the key properties of (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone?
(3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone has a molecular weight of 465.90 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone is sourced from PubChem (CID 45113163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).