1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone

C16H23N3OS — CID 56707439

IUPAC1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)cs1
InChIInChI=1S/C16H23N3OS/c1-11(20)14-6-12(10-21-14)8-19(5)9-13-7-15(18-17-13)16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyNVGPFWHWZKOIFR-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.60
Rot. Bonds5

About 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone

1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone (PubChem CID 56707439) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone
PubChem CID56707439
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)cs1
InChIInChI=1S/C16H23N3OS/c1-11(20)14-6-12(10-21-14)8-19(5)9-13-7-15(18-17-13)16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyNVGPFWHWZKOIFR-UHFFFAOYSA-N
XLogP3.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281
(E)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethylbut-2-en-1-amine
CID 50949002
1-[4-[[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]methyl]thiophen-2-yl]ethanone
CID 77079840
2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 56714451
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 56718362
3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one
CID 141243301
1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
CID 46999860
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(1H-indol-7-yl)-N-methylmethanamine
CID 77092242
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 118782931
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide
CID 138002513
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
CID 122562908
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 91833520

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone (CID 56707439) is 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)cs1.
What is the InChIKey of 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The InChIKey is NVGPFWHWZKOIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11(20)14-6-12(10-21-14)8-19(5)9-13-7-15(18-17-13)16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18).
What are the key properties of 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone has a molecular weight of 305.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 56707439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).