N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide

C27H22N4O2 — CID 118916634

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccn(-c4ccccc4)n3)c3cnccc23)c1
InChIInChI=1S/C27H22N4O2/c1-33-22-9-5-6-19(16-22)23-11-10-20(25-18-28-14-12-24(23)25)17-29-27(32)26-13-15-31(30-26)21-7-3-2-4-8-21/h2-16,18H,17H2,1H3,(H,29,32)
InChIKeyKYFHWUPPZVXXFJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.03
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 118916634) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID118916634
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccn(-c4ccccc4)n3)c3cnccc23)c1
InChIInChI=1S/C27H22N4O2/c1-33-22-9-5-6-19(16-22)23-11-10-20(25-18-28-14-12-24(23)25)17-29-27(32)26-13-15-31(30-26)21-7-3-2-4-8-21/h2-16,18H,17H2,1H3,(H,29,32)
InChIKeyKYFHWUPPZVXXFJ-UHFFFAOYSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide (CID 118916634) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3ccn(-c4ccccc4)n3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is KYFHWUPPZVXXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-33-22-9-5-6-19(16-22)23-11-10-20(25-18-28-14-12-24(23)25)17-29-27(32)26-13-15-31(30-26)21-7-3-2-4-8-21/h2-16,18H,17H2,1H3,(H,29,32).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118916634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).