1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid

C14H12N4O3S — CID 19494197

IUPAC1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCc1cccc2sc(NC(=O)c3c(C(=O)O)cnn3C)nc12
InChIInChI=1S/C14H12N4O3S/c1-7-4-3-5-9-10(7)16-14(22-9)17-12(19)11-8(13(20)21)6-15-18(11)2/h3-6H,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyHTPMKEZLQAFLGX-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.29
Rot. Bonds3

About 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 19494197) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid
PubChem CID19494197
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCc1cccc2sc(NC(=O)c3c(C(=O)O)cnn3C)nc12
InChIInChI=1S/C14H12N4O3S/c1-7-4-3-5-9-10(7)16-14(22-9)17-12(19)11-8(13(20)21)6-15-18(11)2/h3-6H,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyHTPMKEZLQAFLGX-UHFFFAOYSA-N
XLogP2.29
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471204
N-(4-methyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537215
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43952367
2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500585
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
2,4,5-trimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-3-carboxamide
CID 35871795
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 167869882
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid (CID 19494197) is 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid is Cc1cccc2sc(NC(=O)c3c(C(=O)O)cnn3C)nc12.
What is the InChIKey of 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is HTPMKEZLQAFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-7-4-3-5-9-10(7)16-14(22-9)17-12(19)11-8(13(20)21)6-15-18(11)2/h3-6H,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19494197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).