1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

C27H21N3O2S — CID 2320241

IUPAC1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C27H21N3O2S/c31-27(28-21-13-15-23(16-14-21)32-19-20-8-3-1-4-9-20)24-18-30(22-10-5-2-6-11-22)29-26(24)25-12-7-17-33-25/h1-18H,19H2,(H,28,31)
InChIKeyFIAJDEAMTMVQHT-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.43
Rot. Bonds7

About 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 2320241) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID2320241
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C27H21N3O2S/c31-27(28-21-13-15-23(16-14-21)32-19-20-8-3-1-4-9-20)24-18-30(22-10-5-2-6-11-22)29-26(24)25-12-7-17-33-25/h1-18H,19H2,(H,28,31)
InChIKeyFIAJDEAMTMVQHT-UHFFFAOYSA-N
XLogP6.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 2320241) is 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is FIAJDEAMTMVQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-27(28-21-13-15-23(16-14-21)32-19-20-8-3-1-4-9-20)24-18-30(22-10-5-2-6-11-22)29-26(24)25-12-7-17-33-25/h1-18H,19H2,(H,28,31).
What are the key properties of 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(4-phenylmethoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 2320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).