3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide

C26H23ClN4O3 — CID 55839730

IUPAC3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide
SMILESNC(=O)CCOc1ccc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O3/c27-20-8-6-18(7-9-20)26-19(17-31(30-26)22-4-2-1-3-5-22)16-25(33)29-21-10-12-23(13-11-21)34-15-14-24(28)32/h1-13,17H,14-16H2,(H2,28,32)(H,29,33)
InChIKeyBPTWHPUBVOMBLS-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.63
Rot. Bonds9

About 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide

3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide (PubChem CID 55839730) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide
PubChem CID55839730
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide
SMILESNC(=O)CCOc1ccc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O3/c27-20-8-6-18(7-9-20)26-19(17-31(30-26)22-4-2-1-3-5-22)16-25(33)29-21-10-12-23(13-11-21)34-15-14-24(28)32/h1-13,17H,14-16H2,(H2,28,32)(H,29,33)
InChIKeyBPTWHPUBVOMBLS-UHFFFAOYSA-N
XLogP4.63
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 9162963
CID 67048003
CID 67048003
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 16572214
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(dimethylamino)butan-2-yl]acetamide
CID 86945803
ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
CID 56557496
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide
CID 43700453
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
CID 17439972
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
CID 9128848

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide?
The IUPAC name of 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide (CID 55839730) is 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide.
What is the SMILES notation for 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide?
The canonical SMILES for 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide is NC(=O)CCOc1ccc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide?
The InChIKey is BPTWHPUBVOMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-20-8-6-18(7-9-20)26-19(17-31(30-26)22-4-2-1-3-5-22)16-25(33)29-21-10-12-23(13-11-21)34-15-14-24(28)32/h1-13,17H,14-16H2,(H2,28,32)(H,29,33).
What are the key properties of 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide?
3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide has a molecular weight of 474.95 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]phenoxy]propanamide is sourced from PubChem (CID 55839730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).