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

C25H26N4O2 — CID 118916575

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)n(C)n1
InChIInChI=1S/C25H26N4O2/c1-4-6-19-14-24(29(2)28-19)25(30)27-15-18-9-10-21(22-11-12-26-16-23(18)22)17-7-5-8-20(13-17)31-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,27,30)
InChIKeyQCYWHIWHXVFNDZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.53
Rot. Bonds7

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

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 118916575) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID118916575
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)n(C)n1
InChIInChI=1S/C25H26N4O2/c1-4-6-19-14-24(29(2)28-19)25(30)27-15-18-9-10-21(22-11-12-26-16-23(18)22)17-7-5-8-20(13-17)31-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,27,30)
InChIKeyQCYWHIWHXVFNDZ-UHFFFAOYSA-N
XLogP4.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.53
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-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide (CID 118916575) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)n(C)n1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is QCYWHIWHXVFNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-4-6-19-14-24(29(2)28-19)25(30)27-15-18-9-10-21(22-11-12-26-16-23(18)22)17-7-5-8-20(13-17)31-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,27,30).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.53, 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-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 118916575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).