5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

C19H18ClFN4OS — CID 18275262

IUPAC5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C19H18ClFN4OS/c1-10-3-8-14-15(9-10)27-19(22-14)23-18(26)16-11(2)24-25(17(16)20)13-6-4-12(21)5-7-13/h4-7,10H,3,8-9H2,1-2H3,(H,22,23,26)
InChIKeyRUGDQPPPJRJZDU-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.81
Rot. Bonds3

About 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 18275262) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
PubChem CID18275262
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C19H18ClFN4OS/c1-10-3-8-14-15(9-10)27-19(22-14)23-18(26)16-11(2)24-25(17(16)20)13-6-4-12(21)5-7-13/h4-7,10H,3,8-9H2,1-2H3,(H,22,23,26)
InChIKeyRUGDQPPPJRJZDU-UHFFFAOYSA-N
XLogP4.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (CID 18275262) is 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1nc2c(s1)CC(C)CC2.
What is the InChIKey of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is RUGDQPPPJRJZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-10-3-8-14-15(9-10)27-19(22-14)23-18(26)16-11(2)24-25(17(16)20)13-6-4-12(21)5-7-13/h4-7,10H,3,8-9H2,1-2H3,(H,22,23,26).
What are the key properties of 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 18275262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).