1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid

C16H20N4O3S — CID 154869331

IUPAC1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
SMILESCC(NC(=O)c1c(C(=O)O)cnn1C)c1nc2c(s1)CCCCC2
InChIInChI=1S/C16H20N4O3S/c1-9(15-19-11-6-4-3-5-7-12(11)24-15)18-14(21)13-10(16(22)23)8-17-20(13)2/h8-9H,3-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJJVRASVBIHYJEO-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.33
Rot. Bonds4

About 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid (PubChem CID 154869331) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
PubChem CID154869331
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
SMILESCC(NC(=O)c1c(C(=O)O)cnn1C)c1nc2c(s1)CCCCC2
InChIInChI=1S/C16H20N4O3S/c1-9(15-19-11-6-4-3-5-7-12(11)24-15)18-14(21)13-10(16(22)23)8-17-20(13)2/h8-9H,3-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJJVRASVBIHYJEO-UHFFFAOYSA-N
XLogP2.33
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 125177927
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 95122186
5-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 122570604
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 29095617
2-oxo-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 91761150
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
3-methyl-2-nitro-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95619771
3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95619770
2,3-dimethoxy-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95307274
4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95897881

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid (CID 154869331) is 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid is CC(NC(=O)c1c(C(=O)O)cnn1C)c1nc2c(s1)CCCCC2.
What is the InChIKey of 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is JJVRASVBIHYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9(15-19-11-6-4-3-5-7-12(11)24-15)18-14(21)13-10(16(22)23)8-17-20(13)2/h8-9H,3-7H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154869331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).