N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H16F3N7O3S — CID 134610088

IUPACN-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1-n1ccnn1
InChIInChI=1S/C23H16F3N7O3S/c1-37(35,36)20-12-14(7-8-19(20)32-11-10-28-31-32)30-22(34)16-13-29-33(21(16)23(24,25)26)18-6-2-5-17-15(18)4-3-9-27-17/h2-13H,1H3,(H,30,34)
InChIKeyDWJFHKRMGKZCRS-UHFFFAOYSA-N
MW527.49 g/mol
LogP3.68
Rot. Bonds5

About N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610088) has the molecular formula C23H16F3N7O3S and a molecular weight of 527.49 g/mol. Its IUPAC name is N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610088
Molecular FormulaC23H16F3N7O3S
Molecular Weight527.49 g/mol
Exact Mass527.10
IUPAC NameN-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1-n1ccnn1
InChIInChI=1S/C23H16F3N7O3S/c1-37(35,36)20-12-14(7-8-19(20)32-11-10-28-31-32)30-22(34)16-13-29-33(21(16)23(24,25)26)18-6-2-5-17-15(18)4-3-9-27-17/h2-13H,1H3,(H,30,34)
InChIKeyDWJFHKRMGKZCRS-UHFFFAOYSA-N
XLogP3.68
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
N-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137277273
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879746
N-[5-chloro-6-(5-cyanotriazol-1-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609813
N-(5-cyano-6-cyclopropyl-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175593789
N-[5-chloro-6-(4-cyanotriazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609953
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610153
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
CID 135132296
1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 167240115
1-phenyl-N-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24573002

Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610088) is N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CS(=O)(=O)c1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1-n1ccnn1.
What is the InChIKey of N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DWJFHKRMGKZCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O3S/c1-37(35,36)20-12-14(7-8-19(20)32-11-10-28-31-32)30-22(34)16-13-29-33(21(16)23(24,25)26)18-6-2-5-17-15(18)4-3-9-27-17/h2-13H,1H3,(H,30,34).
What are the key properties of N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 527.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).