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

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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).