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

C23H15ClF3N7O2 — CID 154025113

IUPACN-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2cccn2)c(Cl)cc1NC(=O)c1cnn(-n2ccc3ccccc3c2=O)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O2/c1-13-18(11-17(24)20(30-13)32-9-4-8-28-32)31-21(35)16-12-29-34(19(16)23(25,26)27)33-10-7-14-5-2-3-6-15(14)22(33)36/h2-12H,1H3,(H,31,35)
InChIKeyQNACIMSWIZKRDB-UHFFFAOYSA-N
MW513.87 g/mol
LogP4.32
Rot. Bonds4

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

N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 154025113) has the molecular formula C23H15ClF3N7O2 and a molecular weight of 513.87 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID154025113
Molecular FormulaC23H15ClF3N7O2
Molecular Weight513.87 g/mol
Exact Mass513.09
IUPAC NameN-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2cccn2)c(Cl)cc1NC(=O)c1cnn(-n2ccc3ccccc3c2=O)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O2/c1-13-18(11-17(24)20(30-13)32-9-4-8-28-32)31-21(35)16-12-29-34(19(16)23(25,26)27)33-10-7-14-5-2-3-6-15(14)22(33)36/h2-12H,1H3,(H,31,35)
InChIKeyQNACIMSWIZKRDB-UHFFFAOYSA-N
XLogP4.32
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 154025113) is N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nc(-n2cccn2)c(Cl)cc1NC(=O)c1cnn(-n2ccc3ccccc3c2=O)c1C(F)(F)F.
What is the InChIKey of N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QNACIMSWIZKRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O2/c1-13-18(11-17(24)20(30-13)32-9-4-8-28-32)31-21(35)16-12-29-34(19(16)23(25,26)27)33-10-7-14-5-2-3-6-15(14)22(33)36/h2-12H,1H3,(H,31,35).
What are the key properties of N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 513.87 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 154025113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).