N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H18ClN5O2 — CID 123792384

IUPACN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H18ClN5O2/c1-15(28-23(31)18-14-27-29-12-6-11-26-22(18)29)20-13-16-7-5-10-19(25)21(16)24(32)30(20)17-8-3-2-4-9-17/h2-15H,1H3,(H,28,31)
InChIKeyHMXXEARIYBJYFT-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.18
Rot. Bonds4

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123792384) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123792384
Molecular FormulaC24H18ClN5O2
Molecular Weight443.89 g/mol
Exact Mass443.11
IUPAC NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H18ClN5O2/c1-15(28-23(31)18-14-27-29-12-6-11-26-22(18)29)20-13-16-7-5-10-19(25)21(16)24(32)30(20)17-8-3-2-4-9-17/h2-15H,1H3,(H,28,31)
InChIKeyHMXXEARIYBJYFT-UHFFFAOYSA-N
XLogP4.18
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123792384) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HMXXEARIYBJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-15(28-23(31)18-14-27-29-12-6-11-26-22(18)29)20-13-16-7-5-10-19(25)21(16)24(32)30(20)17-8-3-2-4-9-17/h2-15H,1H3,(H,28,31).
What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123792384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).