4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide

C29H39N3O3 — CID 17368557

IUPAC4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H39N3O3/c1-5-6-7-8-9-10-11-15-22-35-26-20-18-24(19-21-26)28(33)30(3)27-23(2)31(4)32(29(27)34)25-16-13-12-14-17-25/h12-14,16-21H,5-11,15,22H2,1-4H3
InChIKeyCXAMLGPICYLWFM-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.28
Rot. Bonds13

About 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide

4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide (PubChem CID 17368557) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
PubChem CID17368557
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H39N3O3/c1-5-6-7-8-9-10-11-15-22-35-26-20-18-24(19-21-26)28(33)30(3)27-23(2)31(4)32(29(27)34)25-16-13-12-14-17-25/h12-14,16-21H,5-11,15,22H2,1-4H3
InChIKeyCXAMLGPICYLWFM-UHFFFAOYSA-N
XLogP6.28
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-N-methyl-4-pentoxybenzamide
CID 52701059
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
ethane;4-octoxybenzoic acid
CID 144740890
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-propoxybenzamide
CID 26196356
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-propanoylphenoxy)acetamide
CID 2709616
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
CID 13073966
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
ethyl 4-decoxybenzoate
CID 3706251
1-phenoxytridecan-3-one
CID 63411817

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
The IUPAC name of 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide (CID 17368557) is 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide.
What is the SMILES notation for 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
The canonical SMILES for 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide is CCCCCCCCCCOc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
The InChIKey is CXAMLGPICYLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-5-6-7-8-9-10-11-15-22-35-26-20-18-24(19-21-26)28(33)30(3)27-23(2)31(4)32(29(27)34)25-16-13-12-14-17-25/h12-14,16-21H,5-11,15,22H2,1-4H3.
What are the key properties of 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide has a molecular weight of 477.65 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide is sourced from PubChem (CID 17368557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).