2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C20H22N4O3S — CID 120537627

IUPAC2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1c(C(=O)NC(C)c2nc(C)c(C(=O)O)s2)cnn1Cc1ccccc1
InChIInChI=1S/C20H22N4O3S/c1-4-16-15(10-21-24(16)11-14-8-6-5-7-9-14)18(25)22-13(3)19-23-12(2)17(28-19)20(26)27/h5-10,13H,4,11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyQRNQZPMBNIXUBL-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.45
Rot. Bonds7

About 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 120537627) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID120537627
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1c(C(=O)NC(C)c2nc(C)c(C(=O)O)s2)cnn1Cc1ccccc1
InChIInChI=1S/C20H22N4O3S/c1-4-16-15(10-21-24(16)11-14-8-6-5-7-9-14)18(25)22-13(3)19-23-12(2)17(28-19)20(26)27/h5-10,13H,4,11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyQRNQZPMBNIXUBL-UHFFFAOYSA-N
XLogP3.45
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]butanoic acid
CID 119347896
1-benzyl-5-ethyl-N-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide
CID 110890160
4-methyl-2-[1-[(2-methylbenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 75518239
2-[1-[(1,2-dimethylpyrrole-3-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 138057892
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78873469
1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 78873764
2-benzyl-3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525129
4-methyl-2-[1-[(3-methylpyridine-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537651
1-benzyl-N-cyclopentyl-5-ethylpyrazole-4-carboxamide
CID 78874188
1-benzyl-N-(2-bromophenyl)-5-ethylpyrazole-4-carboxamide
CID 78874152
N-(1-adamantyl)-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78873962
1-benzyl-5-ethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazole-4-carboxamide
CID 78873186

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 120537627) is 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1c(C(=O)NC(C)c2nc(C)c(C(=O)O)s2)cnn1Cc1ccccc1.
What is the InChIKey of 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QRNQZPMBNIXUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-16-15(10-21-24(16)11-14-8-6-5-7-9-14)18(25)22-13(3)19-23-12(2)17(28-19)20(26)27/h5-10,13H,4,11H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 120537627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).