N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide

C20H16F2N4OS — CID 16952578

IUPACN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)nn1C
InChIInChI=1S/C20H16F2N4OS/c1-12-8-16(24-25(12)2)19(27)26(11-13-6-4-3-5-7-13)20-23-18-15(22)9-14(21)10-17(18)28-20/h3-10H,11H2,1-2H3
InChIKeyZHPWLIMVOVGINS-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.46
Rot. Bonds4

About N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 16952578) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide
PubChem CID16952578
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)nn1C
InChIInChI=1S/C20H16F2N4OS/c1-12-8-16(24-25(12)2)19(27)26(11-13-6-4-3-5-7-13)20-23-18-15(22)9-14(21)10-17(18)28-20/h3-10H,11H2,1-2H3
InChIKeyZHPWLIMVOVGINS-UHFFFAOYSA-N
XLogP4.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide (CID 16952578) is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)nn1C.
What is the InChIKey of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is ZHPWLIMVOVGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS/c1-12-8-16(24-25(12)2)19(27)26(11-13-6-4-3-5-7-13)20-23-18-15(22)9-14(21)10-17(18)28-20/h3-10H,11H2,1-2H3.
What are the key properties of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 16952578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).