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

C22H13ClF3N7O2 — CID 137277273

IUPACN-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)[nH]2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O2/c23-15-9-11(6-7-12(15)19-30-21(35)32-31-19)29-20(34)14-10-28-33(18(14)22(24,25)26)17-5-1-4-16-13(17)3-2-8-27-16/h1-10H,(H,29,34)(H2,30,31,32,35)
InChIKeyUCNAECAEIQZSIJ-UHFFFAOYSA-N
MW499.84 g/mol
LogP4.42
Rot. Bonds4

About 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

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 (PubChem CID 137277273) has the molecular formula C22H13ClF3N7O2 and a molecular weight of 499.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID137277273
Molecular FormulaC22H13ClF3N7O2
Molecular Weight499.84 g/mol
Exact Mass499.08
IUPAC NameN-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)[nH]2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C22H13ClF3N7O2/c23-15-9-11(6-7-12(15)19-30-21(35)32-31-19)29-20(34)14-10-28-33(18(14)22(24,25)26)17-5-1-4-16-13(17)3-2-8-27-16/h1-10H,(H,29,34)(H2,30,31,32,35)
InChIKeyUCNAECAEIQZSIJ-UHFFFAOYSA-N
XLogP4.42
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.84
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
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-chloro-6-(5-cyanotriazol-1-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609813
N-[5-chloro-6-(4-cyanotriazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609953
N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610088
1-(2-oxo-1H-quinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 175432579
N-(5-cyano-6-cyclopropyl-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175593789
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879746
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609941
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610153
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(-c2n[nH]c(=O)[nH]2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UCNAECAEIQZSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N7O2/c23-15-9-11(6-7-12(15)19-30-21(35)32-31-19)29-20(34)14-10-28-33(18(14)22(24,25)26)17-5-1-4-16-13(17)3-2-8-27-16/h1-10H,(H,29,34)(H2,30,31,32,35).
What are the key properties of 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?
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 has a molecular weight of 499.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137277273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).