1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide

C24H21N3OS — CID 4835284

IUPAC1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(NC1CCCc2ccccc21)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-24(25-20-13-6-9-17-8-4-5-12-19(17)20)22-16-21(23-14-7-15-29-23)26-27(22)18-10-2-1-3-11-18/h1-5,7-8,10-12,14-16,20H,6,9,13H2,(H,25,28)
InChIKeyDVKUIJDPQQHERY-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.41
Rot. Bonds4

About 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide

1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 4835284) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID4835284
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(NC1CCCc2ccccc21)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-24(25-20-13-6-9-17-8-4-5-12-19(17)20)22-16-21(23-14-7-15-29-23)26-27(22)18-10-2-1-3-11-18/h1-5,7-8,10-12,14-16,20H,6,9,13H2,(H,25,28)
InChIKeyDVKUIJDPQQHERY-UHFFFAOYSA-N
XLogP5.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 4835284) is 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide is O=C(NC1CCCc2ccccc21)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is DVKUIJDPQQHERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-24(25-20-13-6-9-17-8-4-5-12-19(17)20)22-16-21(23-14-7-15-29-23)26-27(22)18-10-2-1-3-11-18/h1-5,7-8,10-12,14-16,20H,6,9,13H2,(H,25,28).
What are the key properties of 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 4835284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).