3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide

C28H28ClN3O3 — CID 19408634

IUPAC3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)cc1
InChIInChI=1S/C28H28ClN3O3/c1-28(2,3)22-10-12-25(13-11-22)34-18-20-6-4-7-21(14-20)27(33)31-24-16-30-32(17-24)19-35-26-9-5-8-23(29)15-26/h4-17H,18-19H2,1-3H3,(H,31,33)
InChIKeyIIRGHFQAXIKXLT-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.70
Rot. Bonds8

About 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide (PubChem CID 19408634) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
PubChem CID19408634
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)cc1
InChIInChI=1S/C28H28ClN3O3/c1-28(2,3)22-10-12-25(13-11-22)34-18-20-6-4-7-21(14-20)27(33)31-24-16-30-32(17-24)19-35-26-9-5-8-23(29)15-26/h4-17H,18-19H2,1-3H3,(H,31,33)
InChIKeyIIRGHFQAXIKXLT-UHFFFAOYSA-N
XLogP6.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19408700
4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408613
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19452565
3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774
3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346925
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19408605
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19404861
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
N-[1-(methoxymethyl)pyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19410953
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408561

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide (CID 19408634) is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide is CC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide?
The InChIKey is IIRGHFQAXIKXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-28(2,3)22-10-12-25(13-11-22)34-18-20-6-4-7-21(14-20)27(33)31-24-16-30-32(17-24)19-35-26-9-5-8-23(29)15-26/h4-17H,18-19H2,1-3H3,(H,31,33).
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide?
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide has a molecular weight of 490.00 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19408634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).