3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide

C21H24N4O2S — CID 42932035

IUPAC3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide
SMILESCCc1ccc(Cn2nccc2NC(=O)CC(NC(C)=O)c2cccs2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-16-6-8-17(9-7-16)14-25-20(10-11-22-25)24-21(27)13-18(23-15(2)26)19-5-4-12-28-19/h4-12,18H,3,13-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCRPLQQFUHPVJMJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.76
Rot. Bonds8

About 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide

3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide (PubChem CID 42932035) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide
PubChem CID42932035
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide
SMILESCCc1ccc(Cn2nccc2NC(=O)CC(NC(C)=O)c2cccs2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-16-6-8-17(9-7-16)14-25-20(10-11-22-25)24-21(27)13-18(23-15(2)26)19-5-4-12-28-19/h4-12,18H,3,13-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCRPLQQFUHPVJMJ-UHFFFAOYSA-N
XLogP3.76
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide
CID 46568476
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
3-acetamido-N-(4-methyl-1H-pyrazol-5-yl)-3-thiophen-2-ylpropanamide
CID 115629975
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
3-acetamido-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-thiophen-2-ylpropanamide
CID 56531306
2-(4-chlorophenyl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 8911690
3-acetamido-N-(4-bromo-2-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 55499971
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
3-acetamido-N-(2-bromophenyl)-3-thiophen-2-ylpropanamide
CID 51309268
5-oxo-5-[(2-propan-2-ylpyrazol-3-yl)amino]-3-thiophen-2-ylpentanoic acid
CID 91953257

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide (CID 42932035) is 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide is CCc1ccc(Cn2nccc2NC(=O)CC(NC(C)=O)c2cccs2)cc1.
What is the InChIKey of 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide?
The InChIKey is CRPLQQFUHPVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-16-6-8-17(9-7-16)14-25-20(10-11-22-25)24-21(27)13-18(23-15(2)26)19-5-4-12-28-19/h4-12,18H,3,13-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide?
3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 396.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 42932035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).