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

C24H24N4O2 — CID 118916592

IUPAC3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)n(C)n1
InChIInChI=1S/C24H24N4O2/c1-4-18-13-23(28(2)27-18)24(29)26-14-17-8-9-20(21-10-11-25-15-22(17)21)16-6-5-7-19(12-16)30-3/h5-13,15H,4,14H2,1-3H3,(H,26,29)
InChIKeyRRBLTTQYWHKQDJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.14
Rot. Bonds6

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

3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 118916592) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID118916592
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)n(C)n1
InChIInChI=1S/C24H24N4O2/c1-4-18-13-23(28(2)27-18)24(29)26-14-17-8-9-20(21-10-11-25-15-22(17)21)16-6-5-7-19(12-16)30-3/h5-13,15H,4,14H2,1-3H3,(H,26,29)
InChIKeyRRBLTTQYWHKQDJ-UHFFFAOYSA-N
XLogP4.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide (CID 118916592) is 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)n(C)n1.
What is the InChIKey of 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is RRBLTTQYWHKQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-4-18-13-23(28(2)27-18)24(29)26-14-17-8-9-20(21-10-11-25-15-22(17)21)16-6-5-7-19(12-16)30-3/h5-13,15H,4,14H2,1-3H3,(H,26,29).
What are the key properties of 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide?
3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 118916592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).