N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

C19H15F2N5OS — CID 16952603

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)nn1C
InChIInChI=1S/C19H15F2N5OS/c1-11-6-15(24-25(11)2)18(27)26(10-12-4-3-5-22-9-12)19-23-17-14(21)7-13(20)8-16(17)28-19/h3-9H,10H2,1-2H3
InChIKeyKMHOVNLSCWXKKR-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.86
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 16952603) has the molecular formula C19H15F2N5OS and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
PubChem CID16952603
Molecular FormulaC19H15F2N5OS
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)nn1C
InChIInChI=1S/C19H15F2N5OS/c1-11-6-15(24-25(11)2)18(27)26(10-12-4-3-5-22-9-12)19-23-17-14(21)7-13(20)8-16(17)28-19/h3-9H,10H2,1-2H3
InChIKeyKMHOVNLSCWXKKR-UHFFFAOYSA-N
XLogP3.86
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 16952603) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)nn1C.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is KMHOVNLSCWXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5OS/c1-11-6-15(24-25(11)2)18(27)26(10-12-4-3-5-22-9-12)19-23-17-14(21)7-13(20)8-16(17)28-19/h3-9H,10H2,1-2H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 16952603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).