4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide

C28H28N4O3 — CID 19404746

IUPAC4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3c(C)cccc3C)cc2)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C28H28N4O3/c1-4-32-17-24(25(31-32)28(34)29-23-11-6-5-7-12-23)30-27(33)22-15-13-21(14-16-22)18-35-26-19(2)9-8-10-20(26)3/h5-17H,4,18H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyPFWUEOMCSBYQAE-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.60
Rot. Bonds8

About 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide

4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide (PubChem CID 19404746) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
PubChem CID19404746
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3c(C)cccc3C)cc2)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C28H28N4O3/c1-4-32-17-24(25(31-32)28(34)29-23-11-6-5-7-12-23)30-27(33)22-15-13-21(14-16-22)18-35-26-19(2)9-8-10-20(26)3/h5-17H,4,18H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyPFWUEOMCSBYQAE-UHFFFAOYSA-N
XLogP5.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[(4-ethylbenzoyl)amino]-N-phenylpyrazole-3-carboxamide
CID 19404758
4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404736
1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide
CID 19404728
4-[(2,4-dimethylbenzoyl)amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404759
4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340160
4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398499
1-ethyl-N-phenyl-4-(3-phenylpropanoylamino)pyrazole-3-carboxamide
CID 19404606
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
2-[4-[[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504722
1-ethyl-N-(furan-2-ylmethyl)-4-[[4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19400289
4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19410058
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19397750

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide (CID 19404746) is 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3c(C)cccc3C)cc2)c(C(=O)Nc2ccccc2)n1.
What is the InChIKey of 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
The InChIKey is PFWUEOMCSBYQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-4-32-17-24(25(31-32)28(34)29-23-11-6-5-7-12-23)30-27(33)22-15-13-21(14-16-22)18-35-26-19(2)9-8-10-20(26)3/h5-17H,4,18H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?
4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 19404746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).