N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide

C33H26N4O2 — CID 118928934

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C33H26N4O2/c1-39-27-14-8-11-24(19-27)28-16-15-25(30-21-34-18-17-29(28)30)20-35-33(38)31-22-37(26-12-6-3-7-13-26)36-32(31)23-9-4-2-5-10-23/h2-19,21-22H,20H2,1H3,(H,35,38)
InChIKeyRYMMAKOWYGEHSG-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.69
Rot. Bonds7

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 118928934) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID118928934
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C33H26N4O2/c1-39-27-14-8-11-24(19-27)28-16-15-25(30-21-34-18-17-29(28)30)20-35-33(38)31-22-37(26-12-6-3-7-13-26)36-32(31)23-9-4-2-5-10-23/h2-19,21-22H,20H2,1H3,(H,35,38)
InChIKeyRYMMAKOWYGEHSG-UHFFFAOYSA-N
XLogP6.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.69
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]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (CID 118928934) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is RYMMAKOWYGEHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-39-27-14-8-11-24(19-27)28-16-15-25(30-21-34-18-17-29(28)30)20-35-33(38)31-22-37(26-12-6-3-7-13-26)36-32(31)23-9-4-2-5-10-23/h2-19,21-22H,20H2,1H3,(H,35,38).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 6.69, 7 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]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 118928934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).