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

C23H15ClF3N7O3 — CID 154025115

IUPACN-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-n2ccc3ccccc3c2=O)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O3/c24-18-7-15(9-28-20(18)32-11-13(12-35)8-29-32)31-21(36)17-10-30-34(19(17)23(25,26)27)33-6-5-14-3-1-2-4-16(14)22(33)37/h1-11,35H,12H2,(H,31,36)
InChIKeyOSYBGDGJANMPNE-UHFFFAOYSA-N
MW529.87 g/mol
LogP3.51
Rot. Bonds5

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

N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 154025115) has the molecular formula C23H15ClF3N7O3 and a molecular weight of 529.87 g/mol. Its IUPAC name is N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID154025115
Molecular FormulaC23H15ClF3N7O3
Molecular Weight529.87 g/mol
Exact Mass529.09
IUPAC NameN-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-n2ccc3ccccc3c2=O)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O3/c24-18-7-15(9-28-20(18)32-11-13(12-35)8-29-32)31-21(36)17-10-30-34(19(17)23(25,26)27)33-6-5-14-3-1-2-4-16(14)22(33)37/h1-11,35H,12H2,(H,31,36)
InChIKeyOSYBGDGJANMPNE-UHFFFAOYSA-N
XLogP3.51
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.87
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloro-2-methyl-6-pyrazol-1-yl-3-pyridinyl)-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 154025113
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
1-(1,2-benzothiazol-3-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609770
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methyl-2-oxoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610130
1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609985
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(1-hydroxyethyl)quinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609800
N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610183
N-[5-chloro-6-(4-methyltriazol-1-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240217
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
CID 134610391
1-(1,3-benzothiazol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610120
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 154025115) is N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-n2ccc3ccccc3c2=O)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OSYBGDGJANMPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O3/c24-18-7-15(9-28-20(18)32-11-13(12-35)8-29-32)31-21(36)17-10-30-34(19(17)23(25,26)27)33-6-5-14-3-1-2-4-16(14)22(33)37/h1-11,35H,12H2,(H,31,36).
What are the key properties of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 529.87 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-(1-oxoisoquinolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 154025115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).