N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H14ClF3N4O2 — CID 134610119

IUPACN-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn(-c3cccc4ccncc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H14ClF3N4O2/c1-31-18-6-5-13(9-16(18)22)28-20(30)15-11-27-29(19(15)21(23,24)25)17-4-2-3-12-7-8-26-10-14(12)17/h2-11H,1H3,(H,28,30)
InChIKeyIEIIMYYWRMSWEG-UHFFFAOYSA-N
MW446.82 g/mol
LogP5.35
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610119) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610119
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn(-c3cccc4ccncc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H14ClF3N4O2/c1-31-18-6-5-13(9-16(18)22)28-20(30)15-11-27-29(19(15)21(23,24)25)17-4-2-3-12-7-8-26-10-14(12)17/h2-11H,1H3,(H,28,30)
InChIKeyIEIIMYYWRMSWEG-UHFFFAOYSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610119) is N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cnn(-c3cccc4ccncc34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IEIIMYYWRMSWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c1-31-18-6-5-13(9-16(18)22)28-20(30)15-11-27-29(19(15)21(23,24)25)17-4-2-3-12-7-8-26-10-14(12)17/h2-11H,1H3,(H,28,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 446.82 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).