1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H12ClF3N8OS — CID 134609806

IUPAC1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2cccn2)c(Cl)cc1NC(=O)c1cnn(-c2cccc3nnsc23)c1C(F)(F)F
InChIInChI=1S/C20H12ClF3N8OS/c1-10-14(8-12(21)18(27-10)31-7-3-6-25-31)28-19(33)11-9-26-32(17(11)20(22,23)24)15-5-2-4-13-16(15)34-30-29-13/h2-9H,1H3,(H,28,33)
InChIKeyGHJASCMIRYHCQM-UHFFFAOYSA-N
MW504.89 g/mol
LogP4.69
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609806) has the molecular formula C20H12ClF3N8OS and a molecular weight of 504.89 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609806
Molecular FormulaC20H12ClF3N8OS
Molecular Weight504.89 g/mol
Exact Mass504.05
IUPAC Name1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2cccn2)c(Cl)cc1NC(=O)c1cnn(-c2cccc3nnsc23)c1C(F)(F)F
InChIInChI=1S/C20H12ClF3N8OS/c1-10-14(8-12(21)18(27-10)31-7-3-6-25-31)28-19(33)11-9-26-32(17(11)20(22,23)24)15-5-2-4-13-16(15)34-30-29-13/h2-9H,1H3,(H,28,33)
InChIKeyGHJASCMIRYHCQM-UHFFFAOYSA-N
XLogP4.69
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609806) is 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nc(-n2cccn2)c(Cl)cc1NC(=O)c1cnn(-c2cccc3nnsc23)c1C(F)(F)F.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GHJASCMIRYHCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N8OS/c1-10-14(8-12(21)18(27-10)31-7-3-6-25-31)28-19(33)11-9-26-32(17(11)20(22,23)24)15-5-2-4-13-16(15)34-30-29-13/h2-9H,1H3,(H,28,33).
What are the key properties of 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 504.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-7-yl)-N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).