1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide

C22H27N3O2S — CID 24628977

IUPAC1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCC(C)COCCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H27N3O2S/c1-17(2)16-27-12-7-11-23-22(26)19-15-25(14-18-8-4-3-5-9-18)24-21(19)20-10-6-13-28-20/h3-6,8-10,13,15,17H,7,11-12,14,16H2,1-2H3,(H,23,26)
InChIKeyGEWLLEWSBVIYQX-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.45
Rot. Bonds10

About 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 24628977) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID24628977
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCC(C)COCCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H27N3O2S/c1-17(2)16-27-12-7-11-23-22(26)19-15-25(14-18-8-4-3-5-9-18)24-21(19)20-10-6-13-28-20/h3-6,8-10,13,15,17H,7,11-12,14,16H2,1-2H3,(H,23,26)
InChIKeyGEWLLEWSBVIYQX-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-anilinopropyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56586324
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
1-benzyl-N-[3-[methyl(methylsulfonyl)amino]propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 46434281
1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208106
1-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55509705
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877
1-benzyl-N-[2-(cyclohexanecarbonylamino)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55805749
1-benzyl-N-(2-pyridin-2-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 29352915
1-benzyl-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17474823
1-benzyl-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 46592121

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide (CID 24628977) is 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide is CC(C)COCCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is GEWLLEWSBVIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17(2)16-27-12-7-11-23-22(26)19-15-25(14-18-8-4-3-5-9-18)24-21(19)20-10-6-13-28-20/h3-6,8-10,13,15,17H,7,11-12,14,16H2,1-2H3,(H,23,26).
What are the key properties of 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 24628977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).