2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C22H26FN3OS — CID 45352950

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H26FN3OS/c1-14(2)13-26-16(4)19(15(3)25-26)12-21(27)24-22(20-6-5-11-28-20)17-7-9-18(23)10-8-17/h5-11,14,22H,12-13H2,1-4H3,(H,24,27)
InChIKeySWGSHBMPUBHLOH-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.80
Rot. Bonds7

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 45352950) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID45352950
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H26FN3OS/c1-14(2)13-26-16(4)19(15(3)25-26)12-21(27)24-22(20-6-5-11-28-20)17-7-9-18(23)10-8-17/h5-11,14,22H,12-13H2,1-4H3,(H,24,27)
InChIKeySWGSHBMPUBHLOH-UHFFFAOYSA-N
XLogP4.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050711
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylethyl)acetamide
CID 46652170
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 119367917
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 134012980
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetamide
CID 40895953
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9342029
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-(2-amino-1-naphthalen-2-ylethyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 120567731
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 51926830

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 45352950) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is SWGSHBMPUBHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-14(2)13-26-16(4)19(15(3)25-26)12-21(27)24-22(20-6-5-11-28-20)17-7-9-18(23)10-8-17/h5-11,14,22H,12-13H2,1-4H3,(H,24,27).
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 45352950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).