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

C20H12ClN3O3S — CID 25105612

IUPAC(4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C20H12ClN3O3S/c21-14-8-6-13(7-9-14)20(25)16-12-23(15-4-2-1-3-5-15)22-19(16)17-10-11-18(28-17)24(26)27/h1-12H
InChIKeyCGBWPYCVSBGLTP-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.39
Rot. Bonds5

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

(4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 25105612) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone
PubChem CID25105612
Molecular FormulaC20H12ClN3O3S
Molecular Weight409.85 g/mol
Exact Mass409.03
IUPAC Name(4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C20H12ClN3O3S/c21-14-8-6-13(7-9-14)20(25)16-12-23(15-4-2-1-3-5-15)22-19(16)17-10-11-18(28-17)24(26)27/h1-12H
InChIKeyCGBWPYCVSBGLTP-UHFFFAOYSA-N
XLogP5.39
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.39
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-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone (CID 25105612) is (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone is O=C(c1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is CGBWPYCVSBGLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3S/c21-14-8-6-13(7-9-14)20(25)16-12-23(15-4-2-1-3-5-15)22-19(16)17-10-11-18(28-17)24(26)27/h1-12H.
What are the key properties of (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone?
(4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 409.85 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-(5-nitrothiophen-2-yl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 25105612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).