5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C21H18ClFN4OS — CID 46690950

IUPAC5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccc(F)cc4)c3Cl)sc2c1
InChIInChI=1S/C21H18ClFN4OS/c1-3-13-6-9-16-17(10-13)29-21(24-16)25-20(28)18-12(2)26-27(19(18)22)11-14-4-7-15(23)8-5-14/h4-10H,3,11H2,1-2H3,(H,24,25,28)
InChIKeyUNYDYCQSOQALGO-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.46
Rot. Bonds5

About 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 46690950) has the molecular formula C21H18ClFN4OS and a molecular weight of 428.92 g/mol. Its IUPAC name is 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID46690950
Molecular FormulaC21H18ClFN4OS
Molecular Weight428.92 g/mol
Exact Mass428.09
IUPAC Name5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccc(F)cc4)c3Cl)sc2c1
InChIInChI=1S/C21H18ClFN4OS/c1-3-13-6-9-16-17(10-13)29-21(24-16)25-20(28)18-12(2)26-27(19(18)22)11-14-4-7-15(23)8-5-14/h4-10H,3,11H2,1-2H3,(H,24,25,28)
InChIKeyUNYDYCQSOQALGO-UHFFFAOYSA-N
XLogP5.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide
CID 26251673
5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 2556257
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
1-(4-fluorophenyl)-3,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 35983268
N-(3-carbamoylphenyl)-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46530418
N-[4-(carbamoylamino)phenyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 33155398
5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 4786773
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690991
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 39821122
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 46690950) is 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is CCc1ccc2nc(NC(=O)c3c(C)nn(Cc4ccc(F)cc4)c3Cl)sc2c1.
What is the InChIKey of 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is UNYDYCQSOQALGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4OS/c1-3-13-6-9-16-17(10-13)29-21(24-16)25-20(28)18-12(2)26-27(19(18)22)11-14-4-7-15(23)8-5-14/h4-10H,3,11H2,1-2H3,(H,24,25,28).
What are the key properties of 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46690950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).