4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide

C24H28N4O3 — CID 78806576

IUPAC4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H28N4O3/c1-18(29)20-8-12-22(13-9-20)31-16-4-5-24(30)26-23-14-15-25-28(23)17-19-6-10-21(11-7-19)27(2)3/h6-15H,4-5,16-17H2,1-3H3,(H,26,30)
InChIKeyQHJJQGIAZPKIIG-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.00
Rot. Bonds10

About 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide

4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide (PubChem CID 78806576) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide
PubChem CID78806576
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H28N4O3/c1-18(29)20-8-12-22(13-9-20)31-16-4-5-24(30)26-23-14-15-25-28(23)17-19-6-10-21(11-7-19)27(2)3/h6-15H,4-5,16-17H2,1-3H3,(H,26,30)
InChIKeyQHJJQGIAZPKIIG-UHFFFAOYSA-N
XLogP4.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806510
N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 78806761
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 78835397
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 78806750
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 86883844
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 78806592
4-(3-acetylphenoxy)-N-[2-(2-phenylethyl)pyrazol-3-yl]butanamide
CID 60612910
4-(4-acetylphenoxy)-N-[3-(dimethylamino)-2-pyridinyl]butanamide
CID 86792150
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide (CID 78806576) is 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide is CC(=O)c1ccc(OCCCC(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide?
The InChIKey is QHJJQGIAZPKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18(29)20-8-12-22(13-9-20)31-16-4-5-24(30)26-23-14-15-25-28(23)17-19-6-10-21(11-7-19)27(2)3/h6-15H,4-5,16-17H2,1-3H3,(H,26,30).
What are the key properties of 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide?
4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide has a molecular weight of 420.51 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 78806576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).