1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide

C26H25N3O2 — CID 16925653

IUPAC1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-2-20-13-15-23(16-14-20)27-25(30)24-18-29(17-21-9-5-3-6-10-21)28-26(24)31-19-22-11-7-4-8-12-22/h3-16,18H,2,17,19H2,1H3,(H,27,30)
InChIKeyBCPTXSRMVAUGRD-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.33
Rot. Bonds8

About 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide

1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide (PubChem CID 16925653) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide
PubChem CID16925653
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-2-20-13-15-23(16-14-20)27-25(30)24-18-29(17-21-9-5-3-6-10-21)28-26(24)31-19-22-11-7-4-8-12-22/h3-16,18H,2,17,19H2,1H3,(H,27,30)
InChIKeyBCPTXSRMVAUGRD-UHFFFAOYSA-N
XLogP5.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide (CID 16925653) is 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide is CCc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide?
The InChIKey is BCPTXSRMVAUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-2-20-13-15-23(16-14-20)27-25(30)24-18-29(17-21-9-5-3-6-10-21)28-26(24)31-19-22-11-7-4-8-12-22/h3-16,18H,2,17,19H2,1H3,(H,27,30).
What are the key properties of 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide?
1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-ethylphenyl)-3-phenylmethoxypyrazole-4-carboxamide is sourced from PubChem (CID 16925653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).