N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide

C28H28ClN3O2 — CID 11963176

IUPACN-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c1-20-16-26(30-27(33)28(2,3)23-12-8-5-9-13-23)31-32(20)18-22-17-24(29)14-15-25(22)34-19-21-10-6-4-7-11-21/h4-17H,18-19H2,1-3H3,(H,30,31,33)
InChIKeyGLFSQIMAGZUNCH-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.39
Rot. Bonds8

About N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide

N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide (PubChem CID 11963176) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide
PubChem CID11963176
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC NameN-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c1-20-16-26(30-27(33)28(2,3)23-12-8-5-9-13-23)31-32(20)18-22-17-24(29)14-15-25(22)34-19-21-10-6-4-7-11-21/h4-17H,18-19H2,1-3H3,(H,30,31,33)
InChIKeyGLFSQIMAGZUNCH-UHFFFAOYSA-N
XLogP6.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide?
The IUPAC name of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide (CID 11963176) is N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide.
What is the SMILES notation for N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide?
The canonical SMILES for N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide is Cc1cc(NC(=O)C(C)(C)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide?
The InChIKey is GLFSQIMAGZUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-20-16-26(30-27(33)28(2,3)23-12-8-5-9-13-23)31-32(20)18-22-17-24(29)14-15-25(22)34-19-21-10-6-4-7-11-21/h4-17H,18-19H2,1-3H3,(H,30,31,33).
What are the key properties of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide?
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide has a molecular weight of 474.00 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 11963176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).