N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

C19H22N8O2 — CID 154740408

IUPACN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cnn(CC(N)=O)c2)nnn1-c1cccc2c1CCN(C)C2
InChIInChI=1S/C19H22N8O2/c1-12-18(19(29)22-14-8-21-26(10-14)11-17(20)28)23-24-27(12)16-5-3-4-13-9-25(2)7-6-15(13)16/h3-5,8,10H,6-7,9,11H2,1-2H3,(H2,20,28)(H,22,29)
InChIKeyZANSGOGKMMUPNW-UHFFFAOYSA-N
MW394.44 g/mol
LogP0.50
Rot. Bonds5

About N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (PubChem CID 154740408) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
PubChem CID154740408
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cnn(CC(N)=O)c2)nnn1-c1cccc2c1CCN(C)C2
InChIInChI=1S/C19H22N8O2/c1-12-18(19(29)22-14-8-21-26(10-14)11-17(20)28)23-24-27(12)16-5-3-4-13-9-25(2)7-6-15(13)16/h3-5,8,10H,6-7,9,11H2,1-2H3,(H2,20,28)(H,22,29)
InChIKeyZANSGOGKMMUPNW-UHFFFAOYSA-N
XLogP0.50
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (CID 154740408) is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cnn(CC(N)=O)c2)nnn1-c1cccc2c1CCN(C)C2.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The InChIKey is ZANSGOGKMMUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-12-18(19(29)22-14-8-21-26(10-14)11-17(20)28)23-24-27(12)16-5-3-4-13-9-25(2)7-6-15(13)16/h3-5,8,10H,6-7,9,11H2,1-2H3,(H2,20,28)(H,22,29).
What are the key properties of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 154740408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).